Search results for "Hf"
showing 10 items of 909 documents
Crystal structure and Hirshfeld surface analysis of 2-[(1,3-benzoxazol-2-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
2019
Akkurt, Mehmet/0000-0003-2421-0929; Saylam, Merve/0000-0002-7602-4565
Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-(adamantan-1-yl)-2-oxoethyl]pyridin-4-iminium bromide
2018
The asymmetric unit of the title pyridiniminium halide salt comprise of one cation and one anion. In the crystal, molecules are linked by N—H⋯Br and C—H⋯O hydrogen bonds, C—H⋯π interactions, and π–π interactions into layers. The intermolecular interactions in the crystal structure are quantified by Hirshfeld surface analysis.
Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N′-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate
2019
The title Schiff base compound displays an E configuration with respect to the C=N double bond. The pyridine and benzene rings subtend a dihedral angle of 29.63 (7)°. In the crystal, the molecules are linked by N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding interactions.
Crystal structure and Hirshfeld surface analysis of 4-allyl-2-methoxy-6-nitrophenol
2020
The crystal structure of 4-allyl-2-methoxy-6-nitrophenol, which crystallizes in the centrosymmetric space group P with three independent molecules in the asymmetric unit, is reported along with the Hirshfeld surface analysis.
Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluorobenzylidene)amino]-5-phenylthiazolidin-2-iminium bromide
2019
TARAMAPUBMED TARAMASCOPUS TARAMAWOS In the cation of the title salt, C16H15FN3S+·Br−, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503 (4):0.497 (4). The mean plane of the thiazolidine ring makes dihedral angles of 13.51 (14), 48.6 (3) and 76.5 (3)° with the fluorophenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thiazolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N—H...Br hydrogen bonds, which are further connected by weak C—H...Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface an…
Stabilisation of Exotic Tribromide (Br3−) Anions via Supramolecular Interaction with A Tosylated Macrocyclic Pyridinophane. A Serendipitous Case.
2020
Tetraaza-macrocyclic pyridinophane L-Ts, decorated with a p-toluenesulfonyl (tosyl
Intramolecular 1,5-S...N σ-hole interaction in (E)-N′-(pyridin-4-ylmethylidene)thiophene-2-carbohydrazide
2020
The hydrazide-hydrazone forms inverse dimers via hydrogen bonding, but its conformation is defined by the presence of an intramolecular chalcogen bond. Electrostatic forces dominate in the crystal packing and give rise to a layered supramolecular structure.
Crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one
2019
The synthesis and crystal structures of (E)-3-(4-hydroxybenzylidene)chroman-4-one, C16H12O3, I, and (E)-3-(3-hydroxybenzylidene)-2-phenylchroman-4-one, C22H16O3, II, are reported. These compounds are of interest with respect to biological activity. Both structures display intermolecular C—H...O and O—H...O hydrogen bonding, forming layers in the crystal lattice. The crystal structure of compound I is consolidated by π–π interactions. The lipophilicity (logP) was determined as it is one of the parameters qualifying compounds as potential drugs. The logP value for compound I is associated with a larger contribution of C...H interaction in the Hirshfeld surface.
A second solvatomorph of poly[[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]nickel(II)dipotassium] : crystal structure, Hirshfeld su…
2021
The title compound, poly[triaquabis[μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)]dinickel(II)tetrapotassium], [K4Ni2(C7H6N4O7)2(H2O)3] n , is a second solvatomorph of poly[(μ4-N,N′-(1,3,5-oxadiazinane-3,5-diyl)bis(carbamoylmethanoato)nickel(II)dipotassium] reported previously [Plutenko et al. (2021). Acta Cryst. E77, 298–304]. The asymmetric unit of the title compound includes two structurally independent complex anions [Ni(C7H6N4O7)]2−, which exhibit an L-shaped geometry and consist of two almost flat fragments perpendicular to one another: the 1,3,5-oxadiazinane fragment and the fragment including other atoms of the anion. The central Ni atom is in a square-planar N2O2 co…
Crystal structure, spectroscopic characterization and Hirshfeld surface analysis of trans-diaqua[2,5-bis(pyridin-4-yl)-1,3,4-oxadiazole]dithioc…
2019
The NiII atom in the mononuclear title complex has an almost regular octahedral N4O2 coordination geometry. In the crystal, the complex molecules are linked in a three-dimensional network through strong O—H⋯N hydrogen bonds.