Information card for entry 2236048

Structure parameters

• Chemical name: 1,2-Bis[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene
• Formula: C38 H30 N4
• Calculated formula: C38 H30 N4
• SMILES: n1n(c(cc1c1ccccc1)c1ccccc1)Cc1ccccc1Cn1nc(cc1c1ccccc1)c1ccccc1
• Title of publication: 1,2-Bis[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl)methyl]benzene
• Authors of publication: Spencer, Lara C.; Guzei, Ilia A.; Segapelo, Tebogo V.; Darkwa, James
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2584
• a: 14.5338 ± 0.0002 Å
• b: 13.6779 ± 0.0002 Å
• c: 15.0051 ± 0.0002 Å
• α: 90°
• β: 110.102 ± 0.001°
• γ: 90°
• Cell volume: 2801.18 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0445
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes