Information card for entry 2229794

Structure parameters

• Chemical name: [5-Hydroxy-3-phenyl-1-(pyridin-2-yl)pyrazol-5-olato]diphenylboron
• Formula: C26 H20 B N3 O
• Calculated formula: C26 H20 B N3 O
• SMILES: n12nc(cc1O[B]([n]1c2cccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: [5-Hydroxy-3-phenyl-1-(pyridin-2-yl)pyrazol-5-olato]diphenylboron
• Authors of publication: Lee, Kee-In; Bin, Hye-Rin; Lee, Do-Min; Kim, Chong-Hyeak
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o979
• a: 9.7309 ± 0.0001 Å
• b: 9.883 ± 0.0001 Å
• c: 11.2162 ± 0.0001 Å
• α: 78.966 ± 0.001°
• β: 81.795 ± 0.001°
• γ: 79.993 ± 0.001°
• Cell volume: 1035.91 ± 0.018 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes