Information card for entry 2224870

Structure parameters

• Chemical name: 1-[3-(4-Chlorophenyl)isoquinolin-1-yl]-3,5-diphenyl-1<i>H</i>-pyrazole
• Formula: C30 H20 Cl N3
• Calculated formula: C30 H20 Cl N3
• SMILES: Clc1ccc(c2nc(n3nc(cc3c3ccccc3)c3ccccc3)c3ccccc3c2)cc1
• Title of publication: 1-[3-(4-Chlorophenyl)isoquinolin-1-yl]-3,5-diphenyl-1<i>H</i>-pyrazole
• Authors of publication: Khan, F. Nawaz; Manivel, P.; Krishnakumar, V.; Hathwar, Venkatesha R.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o369
• a: 23.7864 ± 0.0015 Å
• b: 11.7101 ± 0.0008 Å
• c: 8.3602 ± 0.0005 Å
• α: 90°
• β: 96.738 ± 0.001°
• γ: 90°
• Cell volume: 2312.6 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 4
• 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: 0.0877
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes