Information card for entry 4342548

Structure parameters

• Formula: C31 H21 B N2 O
• Calculated formula: C31 H21 B N2 O
• SMILES: [B]12(Oc3ccccc3c3[n]1c1ccccc1n3c1ccccc1)c1ccccc1c1ccccc21
• Title of publication: 2-(2-Hydroxyphenyl)benzimidazole-Based Four-Coordinate Boron-Containing Materials with Highly Efficient Deep-Blue Photoluminescence and Electroluminescence.
• Authors of publication: Zhang, Zhenyu; Zhang, Houyu; Jiao, Chuanjun; Ye, Kaiqi; Zhang, Hongyu; Zhang, Jingying; Wang, Yue
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2652 - 2659
• a: 10.564 ± 0.002 Å
• b: 15.403 ± 0.003 Å
• c: 15.147 ± 0.003 Å
• α: 90°
• β: 107.49 ± 0.03°
• γ: 90°
• Cell volume: 2350.7 ± 0.9 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: 0.0607
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No