Search results for "CRYSTAL STRUCTURE"
showing 10 items of 15036 documents
CCDC 642893: Experimental Crystal Structure Determination
2007
Related Article: C.Peifer, D.Schollmeyer, M.Tschertsche, S.Laufer|2007|Acta Crystallogr.,Sect.E:Struct.Rep.Online|63|o1551|doi:10.1107/S1600536807009300
Co-crystals of an agrochemical active – A pyridine-amine synthon for a thioamide group
2011
Five novel co-crystals of thiophanate-ethyl (TE), an agrochemical active, with di(2-pyridyl)ketone (1), 2-benzoylpyridine (2), 3-benzoylpyridine (3), 4-phenylpyridine (4) and biphenyl (5) were found and crystal structures of four of them (TE1–TE3, TE5) solved by single crystal X-ray diffraction. Three of the co-crystals (TE1–TE3) form by way of a reliable pyridine-amine hydrogen bond synthon and one (TE5) because of close packing effects. The fifth co-crystal was identified by X-ray powder diffraction. The work demonstrates the usage of a reliable supramolecular synthon for crystal engineering, while concurrently reminds that the close packing of even very similar molecules cannot be fully …
N,N-Dimethyl-N-propylpropan-1-aminium chloride monohydrate
2008
The title compound, C8H20N+·Cl−·H2O, has been prepared by a simple one-pot synthesis route followed by anion exchange using resin. In the crystal structure, the cations are packed in such a way that channels exist parallel to the b axis. These channels are filled by the anions and water molecules, which interact via O—H...Cl hydrogen bonds [O...Cl = 3.285 (3) and 3.239 (3) Å] to form helical chains. The cations are involved in weak intermolecular C—H...Cl and C—H...O hydrogen bonds. The title compound is not isomorphous with the bromo or iodo analogues.
3,4,5-Trimethoxy-4'-methylbiphenyl
2013
In the title compound, C16H18O3, the dihedral angle between the benzene rings is 33.4 (2)°. In the crystal, molecules are packed in a zigzag arrangement along the b-axis and are interconnected via weak C—H⋯O hydrogen bonds, and C—H⋯π interactions involving the methoxy groups and the benzene rings of neighbouring molecules.
3,5-Dimethoxy-4'-methylbiphenyl
2013
The title compound, C15H16O2, crystallizes with three independent molecules in the asymmetric unit. The intramolecular torsion angle between the aromatic rings of each molecule are −36.4 (3), 41.3 (3) and −37.8 (3)°. In the crystal, the complicated packing of the molecules forms wave-like layers along the b and c axes. The molecules are connected via extensive methoxy–phenyl C—H…π interactions. A weak C—H…O hydrogen-bonding network also exists between methoxy O atoms and aromatic or methoxy H atoms.
3,4-Dimethoxy-4'-methylbiphenyl
2013
In the title compound, C15H16O2, the dihedral angle between the planes of the aromatic rings is 30.5 (2). In the crystal, molecules are linked via C—HO hydrogen bonds and C— H interactions, forming a two-dimensional network lying parallel to (100). peerReviewed
Methyl 3',5'-dimethoxybiphenyl-4-carboxylate
2013
In the title compound, C16H16O4, the dihedral angle between the benzene rings is 28.9 (2)°. In the crystal, molecules are packed in layers parallel to the b axis in which they are connected via weak intermolecular C-H...O contacts. Face-to-face π-π interactions also exist between the benzene rings of adjacent molecules, with centroid-centroid and plane-to-plane shift distances of 3.8597 (14) and 1.843 (2) Å, respectively.
Methyl 3',4',5'-trimethoxybiphenyl-4-carboxylate
2013
In the title compound, C17H18O5, the dihedral angle between the benzene rings is 31.23 (16)°. In the crystal, the molecules are packed in an antiparallel fashion in layers along the a axis. In each layer, very weak C-H...O hydrogen bonds occur between the methoxy and methyl ester groups. Weak C-H...[pi] interactions between the 4'- and 5'-methoxy groups and neighbouring benzene rings [methoxy-C-ring centroid distances = 4.075 and 3.486 Å, respectively] connect the layers.
Poly[[myy-N,N'-bis(2-hydroxyethyl)-N,N,N',N'-tetramethylpropane-1,3-diaminium-kappa2O:O']tetra-myy-bromido-dibromidodimanganese(II)]
2012
The asymmetric unit of the title three-dimensional coordination polymer, [Mn2Br6(C11H28N2O2)]n, consists of one MnII cation, half of a dicationic N,N0 -bis(2-hydroxyethyl)- N,N,N0 ,N0 -tetramethylpropane-1,3-diaminium ligand (L) (the other half being generated by a twofold rotation axis), and three bromide ions. The MnII cation is coordinated by a single L ligand via the hydroxy O atom and by five bromide ions, resulting in a distorted octahedral MnBr5O coordination geometry. Four of the bromide ions are bridging to two adjacent MnII atoms, thereby forming polymeric chains along the a and b axes. The L units act as links between neighbouring Mn—(-Br)2—Mn chains, also forming a polymeric con…
Formation, Structural Characterization, and Calculated NMR Chemical Shifts of Selenium-Nitrogen Compounds from SeCl4 and ArNHLi (Ar = supermesityl, m…
2004
Supermesityl selenium diimide [Se{N(C6H2tBu3-2, 4, 6)}2; Se{N(mes*)}2] can be prepared in a good yield from the reaction of SeCl4 and (mes*)NHLi. The molecule adopts an unprecedented anti, anti-conformation, as deduced by DFT calculations at PBE0/TZVP level of theory and supported by 77Se NMR spectroscopy and a crystal structure determination. An analogous reaction involving (C6H2Me3-2, 4, 6)NHLi [(mes)NHLi] unexpectedly lead to the reduction of selenium and afforded the selenium diamide Se{NH(mes)}2 that was characterized by X-ray crystallography and 77Se NMR spectroscopy. The Se-N bonds of 1.847(3) and 1.852(3) A show normal single bond lengths. The <NSeN bond angle of 109.9(1)° also indi…