Information card for entry 2014971

Structure parameters

• Chemical name: 1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
• Formula: C36 H30 B2 N8
• Calculated formula: C36 H30 B2 N8
• SMILES: [n]1([n](c(cc1)c1ccccc1)[BH]1[n]2nc(cc2)c2ccccc2)[BH]([n]2nc(cc2)c2ccccc2)[n]2[n]1ccc2c1ccccc1
• Title of publication: 1,5-Diphenyl-4,8-bis(3-phenylpyrazol-1-yl)pyrazabole
• Authors of publication: Kunrath, Fábio A.; Casagrande, Osvaldo L.; Toupet, Loïc; Carpentier, Jean-François
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o521 - o523
• a: 11.398 ± 0.0002 Å
• b: 22.6068 ± 0.0004 Å
• c: 13.1547 ± 0.0002 Å
• α: 90°
• β: 115.429 ± 0.001°
• γ: 90°
• Cell volume: 3061.21 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 291 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes