Information card for entry 2023410

Structure parameters

• Chemical name: 1-[(4-Chlorophenyl)diphenylmethyl]-3-(trifluoromethyl)-1<i>H</i>-pyrazole
• Formula: C23 H16 Cl F3 N2
• Calculated formula: C23 H16 Cl F3 N2
• SMILES: Clc1ccc(C(n2nc(cc2)C(F)(F)F)(c2ccccc2)c2ccccc2)cc1
• Title of publication: Crystal structure of 1-[(4-chloro-phen-yl)di-phenylyl-meth-yl]-3-(tri-fluoro-meth-yl)-1<i>H</i>-pyrazole.
• Authors of publication: Guseinov, Firudin I.; Afanaseva, Ksenia A.; A Vil, Vera; Ugrak, Bogdan I.; Samigullina, Aida I.; Zangrando, Ennio; Belay, Alebel N.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: Pt 3
• Pages of publication: 235 - 238
• a: 12.12054 ± 0.0001 Å
• b: 8.93314 ± 0.00006 Å
• c: 17.75198 ± 0.00015 Å
• α: 90°
• β: 90.4278 ± 0.0008°
• γ: 90°
• Cell volume: 1922.03 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No