0000000001298781

AUTHOR

Santiago García-granda

showing 44 related works from this author

Cinoxacin complexes with divalent metal ions. Spectroscopic characterization. Crystal structure of a new dinuclear Cd(II) complex having two chelate-…

1998

Several cinoxacin (HCx) complexes with divalent metal ions have been prepared and characterized by spectroscopic techniques. The crystal structure of [Cd 2 (Cx) 4 (H 2 O) 2 ] · 10H 2 O has been determined by X-ray diffraction. The complex is triclinic, space group with unit-cell dimensions: a =10.412(2), b =11.119(2), c =13.143(6)A, α=76.78(4)°, β =74.59(3)°, γ =77.12(3)°, V =1406.0(8) A 3 . In this complex each cadmium atom is heptacoordinated; the metal environment is formed by two O keto and two O carbox atoms from two different cinoxacinate monoanions, two carboxylate oxygen atoms from a third cinoxacinate ligand and by one water oxygen atom on the seventh position. Two of the cinoxacin…

Models MolecularDenticityStereochemistryCinoxacinCarboxylic AcidsCrystal structureMicrobial Sensitivity TestsTriclinic crystal systemCrystallography X-RayBiochemistryInorganic ChemistryMetalchemistry.chemical_compoundStructure-Activity RelationshipAnti-Infective AgentsmedicineEscherichia coliOrganometallic CompoundsChelationCarboxylateChelating Agents4-QuinolonesLigandCrystallographychemistryvisual_artvisual_art.visual_art_mediumCinoxacinmedicine.drugCadmiumJournal of inorganic biochemistry
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A Binuclear MnIII Complex of a Scorpiand-Like Ligand Displaying a Single Unsupported MnIII–O–MnIII Bridge

2012

The crystal structure of a binuclear Mn(III) complex of a scorpiand-like ligand (L) displays an unsupported single oxo bridging ligand with a Mn(III)-O-Mn(III) angle of 174.7°. Magnetic susceptibility measurements indicate strong antiferromagnetic coupling between the two metal centers. DFT calculations have been carried out to understand the magnetic behavior and to analyze the nature of the observed Jahn-Teller distortion. Paramagnetic (1)H NMR has been applied to rationalize the formation and magnetic features of the complexes formed in solution.

Models MolecularManganeseMagnetic Resonance SpectroscopyChemistryLigandBridging ligandNuclear magnetic resonance spectroscopyCrystal structureCrystallography X-RayLigandsMagnetic susceptibilityInorganic ChemistryMetalCrystallographyParamagnetismCoordination Complexesvisual_artMagnetsvisual_art.visual_art_mediumProton NMRPhysical and Theoretical ChemistryOxygen CompoundsInorganic Chemistry
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Copper(II) Polyamine Complexes withN-Benzothiazole Sulfonamides as Counterions — Synthesis, Crystal Structures, and Properties of [Cu(dien)2](L1)2[HL…

2003

Copper(II) complexes of new N-benzothiazole sulfonamides (HL1= N-2-(benzothiazole)naphtalensulfonamide and HL2 = N-2-(6-chlorobenzothiazole)toluenesulfonamide) with ethylenediamine (en) and diethylenetriamine (dien) have been synthesized and characterised. The crystal structures of [Cu(dien)2](L1)2 (1) and [Cu(en)2(H2O)2](L2)2 (2) compounds have been determined. The metal centre adopts a “4+2” distorted octahedral environment in both complexes. Unusually, the sulfonamidate anions act as counterions. Spectroscopic properties are in good agreement with the crystal structures. The superoxide dismutase (SOD)-like activity of complex 2 has been tested. Kupfer(II)-Polyamin-Komplexe mit N-Benzothi…

biologyChemistryStereochemistrychemistry.chemical_elementEthylenediamineCrystal structureCopperMedicinal chemistryInorganic ChemistryMetalSuperoxide dismutasechemistry.chemical_compoundBenzothiazoleOctahedronvisual_artDiethylenetriaminevisual_art.visual_art_mediumbiology.proteinZeitschrift für anorganische und allgemeine Chemie
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New complexes of nickel and nickel/cobalt with tetrahydrofuran-2,3,4,5-tetracarboxylic acid, THF(COOH)4. Crystal structures of Ni[THF(COOH)2(COOH)2](…

1993

Abstract The reaction of NiCl2·6H2O with tetrahydrofuran-2,3,4,5-tetracarboxylic acid, THF(COOH)4, partially deprotonated by Na2CO3 (1 : 1 metal/ligand molar ratio), yielded Ni[THF(COOH)2(COO)2](H2O)3 (1). The molecular structure of 1 was determined by X-ray diffraction on the monocrystal. The structure consists of a mononuclear neutral unit with the nickel atom coordinated by a [THF(COOH)2(COO)2]2− ligand, which acts as a tridentate ligand, and three water molecules. Direct interaction of NiCl2·6H2O and CoCl2·6H2O (1 : 1 molar ratio) with THF(COOH)4 previously deprotonated by Na2CO3 (1 : 1 metal/ligand molar ratio) gave, by slow evaporation of the solution obtained, green crystals of the n…

LigandStereochemistryThermal decompositionchemistry.chemical_elementCrystal structureInorganic Chemistrychemistry.chemical_compoundNickelCrystallographyDeprotonationchemistryX-ray crystallographyMaterials ChemistryPhysical and Theoretical ChemistryCobaltTetrahydrofuranPolyhedron
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Antibacterial studies, DNA oxidative cleavage, and crystal structures of Cu(II) and Co(II) complexes with two quinolone family members, ciprofloxacin…

2005

Nine coordination compounds of Cu(II) and Co(II) with Ciprofloxacin (HCp) and Enoxacin (HEx) as ligands have been prepared and characterized. Single crystal structural determinations of [Cu(HCp)2(ClO4)2].6H2O (1) and [Co(HEx)2(Ex)]Cl.2CH(3)OH.12H2O (4) are reported. The crystal of 1 is composed of [Cu(HCp)2(ClO4)2] units with the two perchlorate anions semicoordinated, and uncoordinated water molecules. The copper ion, at a crystallographic inversion centre, is in a tetragonally distorted octahedral environment. The structure of 4 consists of cationic monomeric [Co(HEx)2(Ex)]+ units, chloride anions, and uncoordinated methanol and water molecules. The complex is six-coordinate, with a sligh…

EnoxacinStereochemistryCrystal structureQuinolonesCrystallography X-RayGram-Positive BacteriaLigandsBiochemistryCoordination complexInorganic Chemistrychemistry.chemical_compoundPerchlorateAnti-Infective AgentsCiprofloxacinCationsGram-Negative BacteriaOrganometallic CompoundsEnoxacinmedicineMoleculeCiprofloxacin HydrochlorideBond cleavageElectrophoresis Agar Gelchemistry.chemical_classificationMolecular StructureCobaltDNAMonomerchemistryOxidation-ReductionCoppermedicine.drugJournal of Inorganic Biochemistry
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Structural and functional models for the dinuclear copper active site in catechol oxidases

2003

Two new mu-methoxo-bridged dinuclear copper(II) complexes with a N-substituted sulfonamide, [Cu(mu-OMe)(L)(NH(3))](2) (1) and [Cu(mu-OMe)(L)(DMSO)](2) (2) [HL, N-2-(4-methylbenzothiazole)benzenesulfonamide], have been prepared and characterized by single-crystal X-ray difraction analyses. Compound 1 crystallizes in the monoclinic space group C(2)/c with a=22.0678(18), b=7.9134(7), c=21.1186(18)A, beta=113.788(4) degrees and Z=8. Compound 2 crystallizes in the monoclinic space group C(2)/c with a=18.0900(10), b=9.5720(10), c=24.2620(10) A, beta=98.7120(10) degrees and Z=8. In both complexes the copper atoms have square-planar environments bridged by two oxygen atoms from methoxide groups. Ma…

chemistry.chemical_classificationbiologyStereochemistryActive sitechemistry.chemical_elementNuclear magnetic resonance spectroscopyCrystal structureMethoxideBiochemistryCopperlaw.inventionSulfonamideInorganic ChemistryCrystallographychemistry.chemical_compoundchemistrylawbiology.proteinElectron paramagnetic resonanceMonoclinic crystal systemJournal of Inorganic Biochemistry
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Synthesis and crystal structure of {Rh2(O2CCH3)4·P(o-CH3OH6H4)Ph2}2. A novel dirhodium(II) monoadduct with intermolecular μ-oxo interactions

1997

Abstract We have investigated the reaction of dirhodium tetraacetate with the phosphine P( o -CH 3 OH 6 H 4 )Ph 2 (P) under different experimental conditions. From these reactions we have been able to isolate the dirhodium tetraacetate phosphine mono-adduct. The crystal structure shows that in the solid state this compound forms a centrosymmetric dimer of the dimer, {Rh 2 (O 2 CCH 3 ) 4 ·P(0-CH 3 OC 6 H 4 )Ph 2 } 2 , in which we oxygen atom from one acetate group in one Rh 2 (O 2 CCH 3 ) 4 ·P unit is axially coordinating one Rh atom on another Rh 2 (O 2 CCH 3 ) 4 · P unit (Rh⋯) 2.347(3) A intermolecular versus Rh⋯O 2.455(3) A intermolecular), and vice versa. The RhRh bond distance is 2.414…

StereochemistryDimerIntermolecular forceSolid-stateCrystal structureMedicinal chemistryDirhodium tetraacetateInorganic ChemistryBond lengthchemistry.chemical_compoundchemistryAtomMaterials ChemistryPhysical and Theoretical ChemistryPhosphineInorganica Chimica Acta
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Interactions of metal ions with two quinolone antimicrobial agents (cinoxacin and ciprofloxacin)

2002

Several novel metal-quinolone compounds have been synthesized and characterized by analytical, spectroscopic and X-ray diffraction methods. The crystal structure of the four compounds, Na(2)[(Cd(Cx)3)(Cd(Cx)3(H2O))].12H2O, [Co(Cp)2(H2O)2].9H2O, [Zn(Cp)2(H2O)2].8H2O and [Cd(HCp)2(Cl)2].4H2O, is presented and discussed: HCx=1-ethyl-1,4-dihydro-4-oxo(1,3)-dioxolo(4,5-g)cinnoline-3-carboxylic acid and HCp=1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-(1-piperazinyl)-3-quinoline carboxylic acid. In all these compounds the quinolone acts as a bidentate chelate ligand that binds through one carboxylate oxygen atom and the exocyclic carbonyl oxygen atom. Complexes of ciprofloxacin were screened for th…

chemistry.chemical_classificationDenticityChemistryLigandStereochemistryMetal ions in aqueous solutionCarboxylic acidCinoxacinBiochemistryInorganic Chemistrychemistry.chemical_compoundmedicineMoleculeChelationCarboxylatemedicine.drugJournal of Inorganic Biochemistry
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Triazolopyridines. Part 11. Ylides derived from 2-Acylmethyltriazolopyridinium salts.

1991

Abstract Ylides derived from 2-acylmethyltriazolopyridinium salts (2a) -(2c) react with methyl or ethyl propiolate and with dimethyl acetylenedicarboxylate to give ylides (3a)–(3e), (6) or (7). In some cases 1:2 adducts are formed, shown to be the novel ylides (8a)–(8d); an X-ray diffraction confirms structure (8a).

Dimethyl acetylenedicarboxylateBicyclic moleculeOrganic ChemistryCrystal structureNuclear magnetic resonance spectroscopyBiochemistryMedicinal chemistryAdductEthyl propiolatechemistry.chemical_compoundchemistryDrug DiscoveryX-ray crystallographyMichael reactionTetrahedron
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Molecular structure of the compound [Rh2(O2CCH3)3{(C6H4)P(BrC6H4-1,2)(C6H5)} · (HO2CCH3)2].Kinetic study of the exchange reaction of acetate groups w…

1993

Abstract The compound [Rh 2 (O 2 CCH 3 ) 3 {(C 6 H 4 )P(BrC 6 H 4 -1,2) (C 6 H 5 )} · (HO 2 CCH 3 ) 2 ] has been isolated in high yield from the thermal reaction of dirhodium tetraacetate and the phosphine P(BrC 6 H 4 -1,2) (C 6 H 5 ) 2 in acetic acid. The structure of this compound has been determined by X-ray diffraction; it crystallizes in the P 1 (triclinic) space group and contains three acetate groups bridging a Rh 2 4+ unit the RhRh distance being 2.432(1)A; the fourth bridging ligand is an ortho -bromophenyldiphenylphosphine metallated at one of the ortho positions of the unsubstituted phenyl rings. Two molecules of acetic acid occupy the axial coordination positions. Stepwise exch…

StereochemistryOrganic ChemistryBridging ligandProtonationBiochemistryMedicinal chemistryInorganic Chemistrychemistry.chemical_compoundAcetic acidReaction rate constantchemistryYield (chemistry)Materials ChemistryCarboxylatePhysical and Theoretical ChemistryTriphenylphosphinePhosphineJournal of Organometallic Chemistry
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Strong protective action of Copper(II) N-substituted sulfonamide complexes against reactive oxygen species.

2004

Copper(II) complexes of N -benzothiazolsulfonamides, [Cu( N -2-(5,6-dimethylbenzothiazole)toluenesulfonamidate) 2 (dmso) 2 ] ( 1 ), [Cu( N -2-(6-chlorobenzothiazole)benzenesulfonamidate) 2 (dmso) 2 ] ( 2 ) and [Cu( N -2-(6-chlorobenzothiazole)toluenesulfonamidate) 2 (dmso) 2 ] ( 3 ) with interesting protective properties against superoxide radicals have been prepared. The compounds have been characterized by X-ray diffraction and their chemical properties have been studied by spectroscopic methods. The crystal structure of 1 shows that the copper(II) is surrounded by two benzothiazole N atoms from the sulfonamide ligands and two O atoms from the dimethylsulfoxide molecules in a square plana…

chemistry.chemical_classificationLigandchemistry.chemical_elementCrystal structurePhotochemistryBiochemistryMedicinal chemistryCopperSquare pyramidal molecular geometrySulfonamideInorganic ChemistryMetalchemistry.chemical_compoundBenzothiazolechemistryvisual_artvisual_art.visual_art_mediumMoleculeJournal of inorganic biochemistry
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Orthometalation reactions in trifluoroacetate dirhodium(II) compounds. Molecular structure of Rh2(O2CCF3)2[(C6H4)PPh2]2·(PPh3)2·2(C7H8)

1994

Abstract Rh 2 (O 2 CCF 3 ) 3 [(C 6 H 4 )PPh 2 ]·(HO 2 CCF 3 ) 2 reacts with PPh 3 yielding the doubly metalated compound Rh 2 (O 2 CCH 3 ) 2− [(C 6 H 4 )PPh 2 ] 2 ·(HO 2 CCF 3 ) 2 . The reaction proceeds via a reactive intermediate with an equatorial phosphine, Rh 2 (η 2 -O 2 CCF 3 )(μ-O 2 CCF 3 ) 2 [(C 6 H 4 )PPh 2 ](PPh 3 )·(HO 2 CCF 3 ), which can also be generated in moderate yield under photochemical conditions. The structure of the PPh 3 bis-adduct Rh 2 (O 2 CCF 3 ) 2 [(C 6 H 4 )PPh 2 ] 2 ·(PPh 3 ) 2 ·2(C 7 H 8 ) has been determined by X-ray diffraction. M r =1663.27, orthorhombic, space group Fdd 2, a =41.748(9), b =21.620(5), c =17.375(5) A, V =15683(6) A 3 , Z =8, D x =1.41 g cm −3…

StereochemistryMetalationReactive intermediateCrystal structureMedicinal chemistryInorganic Chemistrychemistry.chemical_compoundchemistryX-ray crystallographyMaterials ChemistryMoleculeOrthorhombic crystal systemCarboxylatePhysical and Theoretical ChemistryPhosphineInorganica Chimica Acta
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Reaction of Rh2(μ2-O2CCH3)3[μ2-(C6H4)PMePh](HO2CCH3)2 with triphenylphosphine: rearrangement of the metalated PMePh2 ligand and formation of a compou…

1995

The reaction of [Rh2(μ2-O2CCH3)3{μ2-(C6H4)PMePh}] (1) in CHCl3 with one mole of PPh3 gives the two phosphine monoadducts, which are in rapid equilibrium above −40 °C. After 6 h at room temperature this mixture gives [Rh2(μ2-O2CCH32{μ2-(C6H4)PMePh}{μ2-(C6H4)PPh2}](HO2CCH3)2 (3), a doubly metalated compound with a head-to-head configuration. 1 reacts with two moles of PPh3, forming the bis-adduct 1.P2, which at 10 °C gives a mixture 3, in the form of its phosphine adduct 3.P, and [Rh2(μ2-O2CCH3)2{μ2-(CH2)PPh2}{μ2- (C6H4) PPh2}(PPh3)] (2). It is confirmed that 3.P is not the kinetic product in the reaction from 1.P2 to 2. The structure of [Rh2(μ2-O2CCH3)2{μ2-(CH2)PPh2}{μ2-(CP6H4) PPh2} (PPh3)]…

LigandStereochemistrychemistry.chemical_elementCrystal structureAdductRhodiumInorganic ChemistryBond lengthchemistry.chemical_compoundCrystallographychemistryMaterials ChemistryPhysical and Theoretical ChemistryTriphenylphosphinePhosphineMonoclinic crystal systemInorganica Chimica Acta
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A study on the aminomercuration-nucleophilic demercuration of --1,5-cyclooctadiene; stereoselective synthesis of 2,6-disubstituted-9-aza bicyclo[3.3.…

1992

Abstract The aminomercuration of cis - cis -1,5-Cyclooctadiene with a series of mercury(II) salts followed by nucleophilic displacement of mercury by aromatic amines, water and nitrate ion has been studied. As a result, bicyclic triamines, aminoalcohols and nitrate esters have been obtained respectively in clean processes which occur under total stereoelectronic control by involvement of a tricyclic aziridium ion to afford a single stereoisomer in each case. The influence of the counter ion and the basicity of the amine on the tandem aminomercuration-demercuration is discussed.

chemistry.chemical_classificationReaction mechanismBicyclic molecule15-CyclooctadieneOrganic ChemistryBiochemistrychemistry.chemical_compoundchemistryNucleophileDrug DiscoveryOrganic chemistryAmine gas treatingStereoselectivityCounterionAminationTetrahedron
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Oxidative DNA cleavage induced by an iron(III) flavonoid complex: synthesis, crystal structure and characterization of chlorobis(flavonolato)(methano…

2006

A flavonol iron(III) complex, [Fe(flavonolato)(2)Cl(MeOH)], has been prepared. The compound has been characterized by X-ray crystallography, spectroscopy, magnetism and electronic paramagnetic resonance (EPR) at X- and Q-band. The geometrical environment around the metal is best described as rhombic distorted octahedral. This distortion has also been inferred from the magnetic measurements and from the EPR spectra at different temperatures, E/D(rhombicity parameter) approximately 0.06. The DNA cleavage activity of the iron(III) complex with and without ascorbate/hydrogen peroxide is reported. Mechanisms of the oxidative cleavage have been proposed when DNA strand scission is performed both …

Models MolecularSpectrophotometry InfraredCrystal structurePhotochemistryCrystallography X-RayBiochemistryFerric Compoundslaw.inventionInorganic ChemistryMetalchemistry.chemical_compoundParamagnetismlawMoleculeElectron paramagnetic resonanceHydrogen peroxideBond cleavageMolecular StructureChemistryElectron Spin Resonance SpectroscopyDNAResonance (chemistry)CrystallographyOxidative Stressvisual_artvisual_art.visual_art_mediumSpectrophotometry UltravioletJournal of inorganic biochemistry
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Water and oxoanion encapsulation chemistry in a 1H-pyrazole azacryptand

2019

Anion complexes of the cryptand built with the tripodal amine tris(2-aminoethyl)amine, known as tren, with water and several oxoanions of biological and environmental interest (nitrate, sulfate, phosphate, perchlorate and arsenate) have been crystallized from aqueous solution and resolved with single-crystal X-ray diffraction. All crystals show guest species encapsulated in the interior of the cavity as well as, in some cases, sitting in the grooves defined by the arms of the macrocycle. Hydrogen bonding and electrostatic interactions play a major role in anion binding to the host. The macrocycle is able to encapsulate anions in a wide range of protonation degrees. Solution studies have bee…

Aqueous solutionChemistryHydrogen bondCryptandProtonation02 engineering and technologyGeneral ChemistryPyrazole010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesCatalysis0104 chemical sciencesPerchloratechemistry.chemical_compoundPolymer chemistryMaterials ChemistryAmine gas treating0210 nano-technologyAnion bindingNew Journal of Chemistry
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SEVERAL COORDINATION MODES OF 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE (HATS) WITH Cu(II), Ni(II) AND Zn(II): MIMETIC TERNARY COMPLEXES OF CARBONIC AN…

2001

Abstract The coordination properties of 5-amino-1,3,4-thiadiazole-2-sulfonamide (Hats) with Cu(II), Ni(II) and Zn(II) ions, are analyzed. Although the ligand presents several donor atoms, we have only observed three coordination behaviors: (i) as a monodentate ligand through the Nsulfonamido atom, (ii) as a bridging ligand linking the metal ions through the Nsulfonamido and Nthiadizole atoms and (iii) as a bridging ligand linking metal ions through the N and O atoms of the sulfonamidate group. It is noteworthy that coordination mode (iii) is observed for the first time in heterocyclic sulfonamides complexes. In addition, the conformation of the Hats as counter-ion is analyzed and compared w…

chemistry.chemical_classificationDenticitybiologyChemistryStereochemistryLigandMetal ions in aqueous solutionBridging ligandSulfonamideMetalCrystallographyvisual_artCarbonic anhydraseMaterials Chemistryvisual_art.visual_art_mediumbiology.proteinPhysical and Theoretical ChemistryTernary operationJournal of Coordination Chemistry
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Crystal structure and computational study of 3,4-dihydroxy-3-hydroxymethyl-9-methyl-6-methylidene-3a, 4,5,6,6a, 9,9a, 9b-octahydroazuleno[4,5-b]furan…

2015

WOS: 000370762300147

crystal structureHOMOLUMOMOPACPM3Crystal structureRing (chemistry)BioinformaticsMedicinal chemistryCentaurea polypodiifoliaCNDOResearch CommunicationsCrystalCNDO/2theoretical investigationchemistry.chemical_compoundFuranGeneral Materials SciencePhysics::Chemical PhysicsHOMO/LUMOQuantitative Biology::Biomoleculescynarinin ACrystallographyHydrogen bondGeneral ChemistryCondensed Matter PhysicschemistryQD901-999
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Comparison of Protective Effects against Reactive Oxygen Species of Mononuclear and Dinuclear Cu(II) Complexes with N-Substituted Benzothiazolesulfon…

2005

Copper(II) complexes of N-benzothiazolesulfonamides (HL1=N-2-(4-methylphenylsulfamoyl)-6-nitro-benzothiazole, HL2=N-2-(phenylsulfamoyl)-6-chloro-benzothiazole, and HL3=N-2-(4-methylphenylsulfamoyl)-6-chloro-benzothiazole) with ammonia have been synthesized and characterized. The crystal structures of the [Cu(L1)2(NH3)2].2MeOH, [Cu(L2)2(NH3)2], and [Cu(L3)2(NH3)2] compounds have been determined. Compounds and present a distorted square planar geometry. In both compounds the metal ion is coordinated by two benzothiazole N atoms from two sulfonamidate anions and two NH3 molecules. Complex is distorted square-pyramidal. The Cu(II) ion is linked to the benzothiazole N and sulfonamidate O atoms o…

Models MolecularFree RadicalsStereochemistrychemistry.chemical_elementSaccharomyces cerevisiaeCrystal structureIn Vitro TechniquesCrystallography X-RayMedicinal chemistryIonInorganic ChemistryMetalSuperoxide dismutaseStructure-Activity RelationshipAmmoniachemistry.chemical_compoundOrganometallic CompoundsMoleculeBenzothiazolesPhysical and Theoretical ChemistrySulfonamidesMolecular StructurebiologySuperoxide DismutaseCopperchemistryBenzothiazolevisual_artvisual_art.visual_art_mediumbiology.proteinCrystallizationReactive Oxygen SpeciesCopperInorganic Chemistry
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Reactions of rhodium trifluoroacetate with triphenylphosphine and pyridine. Molecular structure of Rh2(O2CCF3)4(py)4

1993

Abstract Rh 2 (O 2 CCF 3 ) 4 reacts with two mol of triphenylphosphine forming the adduct Rh 2 (O 2 CCF 3 ) 4 (PPh 3 ) 2 . This compound in solution, even at room temperature, undergoes slow stepwise orthometalation of the phosphine ligands forming the doubly metalated compound Rh 2 (O 2 CCF 3 ) 2 [(C 6 H 4 )P(C 6 H 5 ) 2 ] 2 . This reaction has been monitored by 31 P NMR spectroscopy detecting in solution three reaction intermediates. Rh 2 (O 2 CCF 3 ) 4 reacts with excess of pyridine to form the compound Rh 2 (O 2 CCF 3 ) 4 (py) 4 that can be structurally classified as a class III adduct. It contains two bridging and two monodentate equatorial carboxylates and two equatorial and two axial…

DenticityStereochemistrychemistry.chemical_elementCrystal structureReaction intermediateAdductRhodiumInorganic ChemistryCrystallographychemistry.chemical_compoundchemistryPyridineMaterials ChemistryPhysical and Theoretical ChemistryTriphenylphosphinePhosphineInorganica Chimica Acta
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ChemInform Abstract: Triazolopyridines. Part 11. Ylides Derived from 2- Acylmethyltriazolopyridinium Salts.

2010

Abstract Ylides derived from 2-acylmethyltriazolopyridinium salts (2a) -(2c) react with methyl or ethyl propiolate and with dimethyl acetylenedicarboxylate to give ylides (3a)–(3e), (6) or (7). In some cases 1:2 adducts are formed, shown to be the novel ylides (8a)–(8d); an X-ray diffraction confirms structure (8a).

Dimethyl acetylenedicarboxylateEthyl propiolatechemistry.chemical_compoundChemistryOrganic chemistryGeneral MedicineMedicinal chemistryAdductChemInform
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Copper complexes modelling the interaction between benzolamide and Cu-substituted carbonic anhydrase. Crystal structure of Cu(bz)(NH3)4 complex

1998

New copper benzolamide (H 2 bz, 5-phenylsulfonamide-1,3,4-thiadiazole-2-sulfonamide) complexes with ammonia, diethylentriamine (dien) and dipropylentriamine (dipn) have been prepared. The complex [Cu(bz)(NH 3 ) 4 ] crystallises in the monoclinic space group P 2 1 / n with a = 7.621(3), b = 19.91(5), c = 11.291(3) A, β = 93.17(4)° and Z = 4. The Cu(II) is five-coordinated with an almost regular square pyramidal geometry. The dideprotonated sulfonamide behaves as monodentate ligand interacting with the metal ion through the N atom of the unsubstituted sulfonamide group. In the EPR spectrum, exchange coupling between Cu(II) polyhedra of different orientations in the unit cell is observed. The …

chemistry.chemical_classificationDenticityStereochemistrychemistry.chemical_elementCrystal structureCopperSquare pyramidal molecular geometrySulfonamideInorganic ChemistryMetalBenzolamideCrystallographychemistryvisual_artMaterials Chemistryvisual_art.visual_art_mediumPhysical and Theoretical ChemistryMonoclinic crystal systemInorganica Chimica Acta
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Coordination behavior of sulfathiazole. Crystal structure of [Cu (sulfathiazole) (py)3Cl] superoxide dismutase activity

1995

Abstract The preparation, spectroscopic, magnetic properties, and crystal structure of [Cu(stzxpy) 3 Cl] (stz − stands for the deprotonated form of sulfathiazole, 4-amino-N-2-thiazolylbencenosulfonamide) are reported. Crystals are orthorhombic, space group Pbca, with cell constants a = 15.834(2), b = 17.512(4), and c = 18.79(2) A, and Z = 8. The structure was solved and refined to R = 0.041 (R W = 0.040). The structure consists of mononuclear units linked via hydrogen bonds to form the tridimensional pyramid. The geometry of CuN3N*NCl chromophore is distorted square-pyramid. The superoxide-dismutase mimetic activity of the compound is measured and compared with those of the SOD enzyme, the …

ChemistryHydrogen bondSuperoxide dismutase activityCrystal structureChromophoreBiochemistryInorganic ChemistryCrystallographySulfathiazoleDeprotonationmedicineOrthorhombic crystal systemFree drugmedicine.drugJournal of Inorganic Biochemistry
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Selective ortho-metallation reaction of the phosphine P(o-ClC6H4)Ph2. Synthesis and crystal structure of [Rh2(μ-O2CCH3)3(μ-(ClC6H3)PPh2(OH2)2]·CHCl3

1993

Abstract From the reaction of [Rh2(O2CCH3)4(MeOH)2] in hot acetic acid with P(o-ClC6H4)Ph2, two monometallated compounds [Rh2(O2CCH3)3(C6H4)P(o-ClC6H4)Ph(HO2CCH3)2] (1), already described, and [Rh2(O2CCH3)3{(ClC6H3)PPh2}(OH2)2] have been isolated. The new compound has been characterized by an X-ray study. It crystallizes in the triclinic space group P1. It contains three acetate groups bridging a Rh24+ unit that has a Rh-Rh bond distance of 2.426(1) A; the fourth bridging ligand is derived from one P(o-ClC6H4)Ph2 metallated in the halogenated ring. The two water molecules occupy the axial coordination sites.

StereochemistryMetalationOrganic ChemistryBridging ligandCrystal structureTriclinic crystal systemBiochemistryMedicinal chemistryInorganic ChemistryBond lengthchemistry.chemical_compoundAcetic acidchemistryMaterials ChemistryCarboxylatePhysical and Theoretical ChemistryPhosphineJournal of Organometallic Chemistry
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Photochemical ligand rearrangement in dirhodium(II) compounds. Structure of Rh2(O2CCH3)2(η2-O2CCH3)[(C6H4)PPh2] (η2-PCCl)(PCClP-ClC6H4)Ph2

1995

Abstract The photochemical reaction of the adducts Rh2(O2CCH3)3[(C6H4)P(o-ClC6H4)Ph]· (P(p-XC6H4)3) (X=H, Me, Cl), yield the compounds Rh2(O2CCH3)2(η2-O2CCH3)[(p-XC6H3)P (p-XC6H4)2](η2-PCCl), (PCCl=P(o-ClC6H4)Ph2) in a ligand rearrangement reaction that involves activation of CH and RhC bonds. The factors that favour this process are studied by carrying out photochemical reactions with different phosphines. The structures of Rh2(O2CCH3)2(η2-O2CCH3) [(C6H4)PPh2](η2-PCCl) has been determined by X-ray diffraction. Mr=1321.1, orthorhombic, space group Pbcn, a=20.339(8), b=20.07(6), c=23.07(3) A , V=9413(3) A 3 , Z=8, D x =1.86 g cm −3 . Mo Kα radiation (graphite crystal monochromator, λ=0.071…

Chelating ligandsChemistryLigandCrystal structurePhotochemistryAdductInorganic ChemistryBond lengthchemistry.chemical_compoundMaterials ChemistryRearrangement reactionOrthorhombic crystal systemPhysical and Theoretical ChemistryTriphenylphosphineInorganica Chimica Acta
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Unexplored analytics of some novel 3d–4f heterometallic Schiff base complexes

2014

Three heterometallic Schiff-base complexes of Cu having Pr, Nd and Sm as the heteroatoms have been synthesized. The compounds have also been characterized by their IR spectra and CHN analysis. The single crystal structures of these compounds have been studied from the X-ray crystallographic data. To the best of our knowledge the article describes the possibility of application of these compounds in the field of species dependent anion sensing for the first time. Amongst a number of anionic species, certain sulphur species were found to have greater reactivity towards a Schiff-base complex as they can incur probable changes in the molecular complexity. The S2O82−and S2O32− species could modi…

Schiff baseStereochemistryGeneral Chemical EngineeringHeteroatomInfrared spectroscopyGeneral ChemistryFluorescenceIonAbsorbanceCrystallographychemistry.chemical_compoundchemistryReactivity (chemistry)Single crystalRSC Adv.
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A Ferromagnetic [Cu3(OH)2]4+Cluster Formed inside a Tritopic Nonaazapyridinophane: Crystal Structure and Solution Studies

2009

Aza CompoundsMacrocyclic CompoundsMagnetic Resonance SpectroscopyChemistryInorganic chemistrychemistry.chemical_elementGeneral ChemistryCrystal structureGeneral MedicineCrystallography X-RayCopperCatalysisMagneticsCrystallographyFerromagnetismHydroxidesCluster (physics)CopperAngewandte Chemie
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Reactions of dirhodium(II) monometallated compounds with phosphines. Factors affecting the reactivity and the structure of the doubly-metallated comp…

1992

Abstract Monometallated compounds of formula Rh2(O2CCH3)3[(p-XC6H3)P(p-XC6H4)2](HO2CCH3)2 (X=CH3, Cl) have been prepared in good yield. The reactions with p-substituted triarylphosphines P(p-X′C6H4)3 (X′=CH3, H, Cl) have been studied. For X=X′ and [P]/[Rh2]=1 all the resulting doubly metallated compounds Rh2(O2CCH3)2[(p- XC6H3)P(p-XC6H4)2](HO2CCH3)2 (X=CH3, Cl) have head-to-tail (H-T) structure. For [P]/[Rh2]=3 reaction progress is observed at room temperature. When X=X′ a 1:1 mixture of H-T and H-H compounds is formed for X=Cl but only the H-H compound is obtained for X=CH3. For X ≠ X′ mixtures of H-T and H-H compounds are obtained. The entering phosphine, and to a less extent the phosphin…

StereochemistryCrystal structureMedicinal chemistryProduct distributionInorganic Chemistrychemistry.chemical_compoundchemistryYield (chemistry)X-ray crystallographyMaterials ChemistryMoleculeReactivity (chemistry)CarboxylatePhysical and Theoretical ChemistryPhosphineInorganica Chimica Acta
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A dinuclear rhodium(III) complex with the N,N′-ethylenebis(salicylideneiminato) (salen) ligand in a bridging bis-bidentate mode of coordination. Crys…

1990

In this communication we describe the synthesis and crystal structure of the complex [{Rh(η 2 -(C 6 H 4 )PPh 2 )(η 2 -P(o-ClC 6 H 4 )Ph 2 )} 2 (salen)]-(SbF 6 ) 2 , showing the bridging configuration of the salen ligand

DenticitySchiff baseStereochemistrychemistry.chemical_elementCrystal structureRhodiumInorganic Chemistrychemistry.chemical_compoundCrystallographychemistryMetal salen complexesSalen ligandX-ray crystallographyMaterials ChemistryMoleculePhysical and Theoretical ChemistryInorganica Chimica Acta
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Simultaneous substitution of bridging acetate groups and reversible RhC bond cleavage in [Rh2(O2CCH3)3-{(C6H4)PPh2}(HO2CCH3)2] in the presence of CF…

1993

Abstract The reaction of the monometallated compound [Rh2(O2CCH3)3 {(C6H4)PPh2}(HO2CCH3)2] (1) with CF3CO2H at room temperature yields [Rh2(O2CCF3)3{(C6H4)PPh2}(HO2CCF3)2] (3) as the only isolable product. Compound 3 has been characterized by X-ray methods. 3 crystallizes in the space group P21 / n. It contains three trifluoroacetate groups bridging a Rh4+2 unit with a RhRh bond distance of 2.438(1) Ă; the fourth bridging ligand is a triphenylphosphine metallated at one of the ortho positions. Two molecules of trifluoroacetic acid occupy the axial coordination positions. In addition to the substitution of acetate groups, reversible electrophilic RhC bond activation is observed.

StereochemistryOrganic ChemistryBridging ligandCrystal structureBiochemistryInorganic ChemistryBond lengthchemistry.chemical_compoundCrystallographychemistryElectrophileMaterials ChemistryTrifluoroacetic acidCarboxylatePhysical and Theoretical ChemistryTriphenylphosphineBond cleavageJournal of Organometallic Chemistry
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Antisymmetric exchange in triangular tricopper(II) complexes: correlation among structural, magnetic, and electron paramagnetic resonance parameters.

2011

Two new trinuclear copper(II) complexes, [Cu(3)(μ(3)-OH)(daat)(Hdat)(2)(ClO(4))(2)(H(2)O)(3)](ClO(4))(2)·2H(2)O (1) and [Cu(3)(μ(3)-OH)(aaat)(3)(H(2)O)(3)](ClO(4))(2)·3H(2)O (2) (daat = 3,5-diacetylamino-1,2,4-triazolate, Hdat = 3,5-diamino-1,2,4-triazole, and aaat = 3-acetylamino-5-amino-1,2,4-triazolate), have been prepared from 1,2,4-triazole derivatives and structurally characterized by X-ray crystallography. The structures of 1 and 2 consist of cationic trinuclear copper(II) complexes with a Cu(3)OH core held by three N,N-triazole bridges between each pair of copper(II) atoms. The copper atoms are five-coordinate with distorted square-pyramidal geometries. The magnetic properties of 1 …

Models MolecularAntisymmetric exchangeMolecular StructureX-rayCationic polymerizationElectron Spin Resonance SpectroscopyTemperaturechemistry.chemical_elementCrystal structureAtmospheric temperature rangeTriazolesCrystallography X-RayLigandsCopperlaw.inventionInorganic ChemistryCrystallographyMagneticschemistrylawOrganometallic CompoundsMoleculePhysical and Theoretical ChemistryElectron paramagnetic resonanceCopperInorganic chemistry
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Metal complexes of sulfanilamide derivatives. Crystal structure of [Zn(sulfathiazole)2]·H2O

1993

Abstract The crystal structure of the Zn(sulfathiazole) 2 ·H 2 O complex is reported. The complex crystallizes in the monoclinic space group C 2/ c . The cell dimensions are a = 9.098(3) A, b = 17.871(5) A, c = 14.61(1) A, β = 99.44(6)°, V = 2343(2) A 3 , Z = 4, and D x = 1.68 g/cm 3 . The final conventional R-factor = 0.027 for 2669 “observed” reflections and 191 variables. The Zn ion is surrounded in a regular tetrahedral arrangement by two N amino and two N thiazole atoms pertaining to four sulfathiazole (Hstz) ligands. Each stz anion, acting as a bidentate ligand, chelates to two Zn ions as a bridge through the N thiazole and the N amino atoms. The IR, 13 C NMR in solid state, 1 H NMR, …

ChemistryStereochemistryCrystal structureCarbon-13 NMRBiochemistryInorganic ChemistryMetalCrystallographychemistry.chemical_compoundvisual_artProton NMRvisual_art.visual_art_mediumChelationThiazoleAntibacterial agentMonoclinic crystal systemJournal of Inorganic Biochemistry
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Coordinative Versatility of Guanazole [3,5‐Diamino‐1,2,4‐triazole]: Synthesis, Crystal Structure, EPR, and Magnetic Properties of a Dinuclear and a L…

2006

New complexes with guanazole (3,5-diamino-1,2,4-triazole = Hdatrz), [Cu 2 (Hdatrz) 2 (μ-OH 2 )(H 2 O) 4 (SO 4 )](SO 4 )·3.5H 2 O (1) and [Cu 3 (Hdatrz) 4 (μ-Cl) 2 (H 2 O) 4 (SO 4 ) 2 ]·11.4H 2 O (2), have been prepared and structurally characterized. Complex 1 is a noncentrosymmetric dinuclear compound in which the cop-per(II) ions are bridged by two triazole ligands and one μ-OH 2 molecule, with a Cu(1)···Cu(2) distance of 3.4945(8) A. The chromophores are Cu(1)N 2 O 2 O' (square pyramidal), and Cu(2)N 2 O 2 O'O" (octahedral). Complex 2 has a linear trinuclear copper(II) structure, with two crystallographically independent copper(II) atoms. Neighboring copper(II) ions are linked by two tri…

Triazolechemistry.chemical_element124-TriazoleCrystal structureCopperMagnetic susceptibilitySquare pyramidal molecular geometrylaw.inventionInorganic ChemistryCrystallographychemistry.chemical_compoundOctahedronchemistrylawElectron paramagnetic resonanceEuropean Journal of Inorganic Chemistry
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Tetrakis[(mu-hydroxo)(mu-sulfathiazolato)copper(II)] tetrakis(dimethyl sulfoxide): a new square-planar tetranuclear copper(II) complex containing fou…

2001

Inorganic Chemistrychemistry.chemical_compoundCrystallographyPlanarchemistryDimethyl sulfoxideInorganic chemistrychemistry.chemical_elementCrystal structurePhysical and Theoretical ChemistryElectrochemistryCopperSquare (algebra)Inorganic chemistry
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CCDC 1912383: Experimental Crystal Structure Determination

2019

Related Article: Javier Pitarch-Jarque, Kari Rissanen, Santiago García-Granda, Alberto Lopera, M. Paz Clares, Enrique García-España, Salvador Blasco|2019|New J.Chem.|43|18915|doi:10.1039/C9NJ05231C

Space GroupCrystallography61H161H251H-1481114182326-octaza-625(35)16(53)-tripyrazolabicyclo[9.9.9]nonacosaphan-14814182327-heptaium perchlorate clathrate hexaperchlorate tetrahydrateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1912382: Experimental Crystal Structure Determination

2019

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61H161H251H-1481114182326-octaza-61625(35)-tripyrazolabicyclo[9.9.9]nonacosaphan-462814162182325227-nonaium (hydrogen sulfate) clathrate bis(hydrogen sulfate) trisulfate hexahydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1912384: Experimental Crystal Structure Determination

2019

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Space GroupCrystallography61H161H251H-1481114182326-octaza-625(35)16(53)-tripyrazolabicyclo[9.9.9]nonacosaphan-4814182327-hexaium (dihydrogen arsenate) clathrate dihydrogen arsenate tetrakis(trifluoromethanesulfonate) arsoric acid trihydrateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 973932: Experimental Crystal Structure Determination

2014

Related Article: Partha Pratim Chakrabarty, Sandip Saha, Kamalika Sen, Atish Dipankar Jana, Debarati Dey, Dieter Schollmeyer, Santiago García-Granda|2014|RSC Advances|4|40794|doi:10.1039/C4RA04531A

Space GroupCrystallographyCrystal SystemCrystal Structure(mu-22'-(propane-12-diylbis((nitrilo)methylylidene))bis(6-(ethoxy)phenolato))-(methanol)-tris(nitrato)-copper(ii)-neodymium(iii)Cell ParametersExperimental 3D Coordinates
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CCDC 973931: Experimental Crystal Structure Determination

2014

Related Article: Partha Pratim Chakrabarty, Sandip Saha, Kamalika Sen, Atish Dipankar Jana, Debarati Dey, Dieter Schollmeyer, Santiago García-Granda|2014|RSC Advances|4|40794|doi:10.1039/C4RA04531A

Space GroupCrystallographydiaqua-trinitrato-(mu-22'-(propane-12-diylbis((nitrilo)methylylidene))bis(6-(ethoxy)phenolato))-praseodymium(iii)-copper(ii)Crystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 973930: Experimental Crystal Structure Determination

2014

Related Article: Partha Pratim Chakrabarty, Sandip Saha, Kamalika Sen, Atish Dipankar Jana, Debarati Dey, Dieter Schollmeyer, Santiago García-Granda|2014|RSC Advances|4|40794|doi:10.1039/C4RA04531A

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(mu-22'-(propane-12-diylbis((nitrilo)methylylidene))bis(6-(ethoxy)phenolato))-aqua-tris(nitrato)-copper(ii)-samarium(iii)Experimental 3D Coordinates
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CCDC 1912380: Experimental Crystal Structure Determination

2019

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Space GroupCrystallographyCrystal System61H161H251H-1481114182326-octaza-625(35)16(53)-tripyrazolabicyclo[9.9.9]nonacosaphan-146281114162182325227-undecaium (dihydrogen phosphate) clathrate decakis(dihydrogen phosphate) tetrahydrateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1912379: Experimental Crystal Structure Determination

2019

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters61H161H251H-1481114182326-octaza-625(35)16(53)-tripyrazolabicyclo[9.9.9]nonacosaphan-4814182327-hexaium nitrate clathrate pentanitrate pentahydrateExperimental 3D Coordinates
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CCDC 1912378: Experimental Crystal Structure Determination

2019

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Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters61H161H251H-1481114182326-octaza-625(35)16(53)-tripyrazolabicyclo[9.9.9]nonacosaphan-814-diium diperchlorate dihydrate clathrate hydrateExperimental 3D Coordinates
researchProduct

CCDC 1912381: Experimental Crystal Structure Determination

2019

Related Article: Javier Pitarch-Jarque, Kari Rissanen, Santiago García-Granda, Alberto Lopera, M. Paz Clares, Enrique García-España, Salvador Blasco|2019|New J.Chem.|43|18915|doi:10.1039/C9NJ05231C

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters61H161H251H-1481114182326-octaza-61625(35)-tripyrazolabicyclo[9.9.9]nonacosaphan-4814182327-hexaium (dihydrogen phosphate) clathrate pentakis(dihydrogen phosphate) octahydrateExperimental 3D Coordinates
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