Results 141 to 150 of about 6,682,702 (328)

What Makes a Branched Aromatic Compound a Crystallization Chaperone? Insights from a Comparison of Three Organic Scaffolds

Chemistry – A European Journal, EarlyView.
The ability to accommodate guest molecules of many different shapes in crystal lattices has been tested for teraaryl derivatives of porphyrin, spirobifluorene, and adamantane. The latter appears to offer the most favorable properties, which may be at least partially due to low activation barriers for the interconversion of rotamers.
Jan Hartenfels, Tim Berking, Ruben Pereira Rebelo, Katerina Tsimopoulou, Stefanie Schiele, Leon Stark, Wolfgang Frey, Clemens Richert   +7 more
wiley   +1 more source

Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-1H-pyrazol-3-yl 4-nitrobenzenesulfonate at 90 K

Acta Crystallographica Section E: Crystallographic Communications
This study presents the synthesis, crystal structure, and a Hirshfeld-surface analysis of the bioactive compound 5-methyl-1H-pyrazol-3-yl 4-nitrobenzenesulfonate(C10H9N3O5S), a pyrazole derivative with pharmacological potential.
Vinaya, Syida A. Yakuth, Thaluru M. Mohan Kumar, Besagarahally L. Bhaskar, Thayamma R. Divakara, Hemmige S. Yathirajan, Yeriyur B. Basavaraju, Sean Parkin   +7 more
doaj   +1 more source

12-(3,4,5-Trimethoxyphenyl)-2,3,4,12-tetrahydro-1H-5-oxatetraphen-1-one: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2016
In the title compound, C26H24O5, the pyran ring has a flattened-boat conformation, with the 1,4-related ether O and methine C atoms lying 0.1205 (18) and 0.271 (2) Å, respectively, above the least-squares plane involving the doubly bonded C atoms (r.m.s ...
Mukesh M. Jotani, P. Iniyavan, V. Vijayakumar, S. Sarveswari, Yee Seng Tan, Edward R. T. Tiekink   +5 more
doaj   +1 more source

Ion‐Pairing Assemblies of Polarized Charged Porphyrin

Chemistry – A European Journal, EarlyView.
The ion pairs, consisting of the polarized porphyrin AuIII complex as a dipolar π‐electronic cation, formed crystal‐state ion‐pairing assemblies based on antiparallel stacking structures stabilized by dispersion forces along with reduced electrostatic repulsion originating from the dipole–dipole interactions.
Ryo Kitayama, Yohei Haketa, Yuto Maruyama, Masaki Fujita, Hiroki Tanaka, Hiroki Horita, Hiromitsu Maeda   +6 more
wiley   +1 more source

1-{(E)-[(2E)-3-(4-Methoxyphenyl)-1-phenylprop-2-en-1-ylidene]amino}-3-phenylurea: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2017
The title compound, C23H21N3O2, is constructed about an almost planar disubstituted aminourea residue (r.m.s. deviation = 0.0201 Å), which features an intramolecular amine-N—H...N(imine) hydrogen bond.
Ming Yueh Tan, Karen A. Crouse, Thahira B. S. A. Ravoof, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Minimal Basis Iterative Stockholder: Atoms in Molecules for Force-Field Development

, 2016
Atomic partial charges appear in the Coulomb term of many force-field models and can be derived from electronic structure calculations with a myriad of atoms-in-molecules (AIM) methods.
Farnaz Heidar-Zadeh, Frisch M. J., Louis Vanduyfhuys, Michel Waroquier, Paul W. Ayers, Steven Vandenbrande, Toon Verstraelen, Veronique Van Speybroeck   +7 more
core   +2 more sources

Synthesis, structure and Hirshfeld surface analysis of pyridinium derivative crystals

Molecular Crystals and Liquid Crystals
Slow evaporation methods were employed to grow single crystals of 3-acetylpyridinium picrate (I), 4-acetylpyridinium picrate (II), and pyridin-4-ylmethanaminium 2,2-diphenylacetate hydrate (III). Crystal (I) and (III) crystallize triclinic crystal system with a centric (Pī) space group and (II) crystallize in a monoclinic system with a centric (P21/c ...
V. Balasubramanian, L. Guganathan, S. Ignatius Arockiam, C. Balakrishnan   +3 more
openaire   +1 more source

A Mechanochemical Route for the Synthesis of Diphenyleneiodonium Salts and the Estimation of Their Relative Solid‐State Reactivities

Chemistry–Methods, EarlyView.
An efficient mechanochemical route for diphenyleneiodonium (DPI) salt synthesis is reported which offers a sustainable and solvent‐free alternative. The solid‐state reactivities of the reported DPI salts were also assessed with the help of morphology predictions and Hirshfeld surface analysis computations to understand the effect of crystal morphology,
Ipsha Shruti, Tejender S. Thakur
wiley   +1 more source

4-(4-Acetyl-5-methyl-1H-1,2,3-triazol-1-yl)benzonitrile: crystal structure and Hirshfeld surface analysis

Acta Crystallographica Section E: Crystallographic Communications, 2018
The title compound, C12H10N4O, comprises a central 1,2,3-triazole ring (r.m.s. deviation = 0.0030 Å) flanked by N-bound 4-cyanophenyl and C-bound acetyl groups, which make dihedral angles of 54.64 (5) and 6.8 (3)° with the five-membered ring, indicating ...
Julio Zukerman-Schpector, Cássio da S. Dias, Ricardo S. Schwab, Mukesh M. Jotani, Edward R. T. Tiekink   +4 more
doaj   +1 more source

Anion height as a controlling parameter for the superconductivity in iron pnictides and cuprates

, 2010
Both families of high $T_c$ superconductors, iron pnictides and cuprates, exhibit material dependence of superconductivity. Here, we study its origin within the spin fluctuation pairing theory based on multiorbital models that take into account realistic
Andersen, Bickers, Boeri, Dahm, de la Cruz, Dong, Eto, Fletcher, Freeman, Graser, Hanaguri, Ikeda, Ishibashi, Ishida, Jorgensen, Kamihara, Kamihara, Kamihara, Kamimura, Kariyado, Kazuhiko Kuroki, Kent, Kuroki, Kuroki, Kuroki, Kuroki, Lebegue, Lee, Lumsden, Maier, Marzari, Mazin, Mazin, Moriya, Ohta, Pavarini, Prelovšek, Ren, Sakakibara, Scalapino, Shih, Shiraishi, Singh, Souza, Takimoto, Tanaka, Vildosola, Wagner, Wang, Yada   +49 more
core   +1 more source