Information card for entry 4308476

Structure parameters

• Formula: C31 H22 B N O
• Calculated formula: C31 H22 B N O
• SMILES: O1[B]([n]2cccc3c(ccc1c23)c1cccc2ccccc12)(c1ccccc1)c1ccccc1
• Title of publication: Organoboron Compounds with an 8-Hydroxyquinolato Chelate and Its Derivatives: Substituent Effects on Structures and Luminescence
• Authors of publication: Yi Cui; Qin-De Liu; Dong-Ren Bai; Wen-Li Jia; Ye Tao; Suning Wang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 601 - 609
• a: 16.85 ± 0.005 Å
• b: 7.776 ± 0.002 Å
• c: 18.372 ± 0.006 Å
• α: 90°
• β: 107.837 ± 0.005°
• γ: 90°
• Cell volume: 2291.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.3101
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.707
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No