Information card for entry 1547652

Structure parameters

• Formula: C6 H7 B O3
• Calculated formula: C6 H7 B O3
• SMILES: Oc1ccc(cc1)B(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: 14.3451 ± 0.0006 Å
• b: 5.0353 ± 0.0002 Å
• c: 17.3021 ± 0.0006 Å
• α: 90°
• β: 90.473 ± 0.004°
• γ: 90°
• Cell volume: 1249.72 ± 0.08 ų
• Cell temperature: 99.8 ± 0.4 K
• Ambient diffraction temperature: 99.8 ± 0.4 K
• Number of distinct elements: 4
• 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: 0.0609
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No