Information card for entry 2212431

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-5-(4-chlorophenyl)-1-phenyl-2-pyrazoline
• Formula: C21 H16 Br Cl N2
• Calculated formula: C21 H16 Br Cl N2
• SMILES: Brc1ccc(C2=NN([C@@H](c3ccc(Cl)cc3)C2)c2ccccc2)cc1
• Title of publication: 3-(4-Bromophenyl)-5-(4-chlorophenyl)-1-phenyl-2-pyrazoline
• Authors of publication: Huan-Mei Guo; Fang-Fang Jian; Hai-Lian Xiao; Xiao-Zheng Sun; Yu-Feng Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1435 - o1436
• a: 10.682 ± 0.002 Å
• b: 11.154 ± 0.002 Å
• c: 15.43 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1838.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes