Information card for entry 1547645

Structure parameters

• Formula: C6 H7 B O2
• Calculated formula: C6 H7 B O2
• SMILES: B(c1ccccc1)(O)O
• Title of publication: Abnormal Room Temperature Phosphorescence of Purely Organic Boron-Containing Compounds: the Relationship between the Emissive Behavior and the Molecular Packing, and the Potential Related Applications
• Authors of publication: Chai, Zhaofei; Wang, Can; Wang, Jinfeng; Liu, Fan; Xie, Yujun; Zhang, Yongzheng; Li, Jian-Rong Jeff; Li, Qianqian; Li, Zhen
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 15.322 ± 0.003 Å
• b: 17.902 ± 0.003 Å
• c: 9.8089 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.5 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No