Information card for entry 1547651

Structure parameters

• Formula: C6 H6 B I O2
• Calculated formula: C6 H6 B I O2
• SMILES: Ic1ccc(B(O)O)cc1
• 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: 19.531 ± 0.001 Å
• b: 18.4544 ± 0.0008 Å
• c: 9.7999 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3532.2 ± 0.4 ų
• Cell temperature: 294.84 ± 0.1 K
• Ambient diffraction temperature: 294.84 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2134
• Residual factor for significantly intense reflections: 0.1632
• Weighted residual factors for significantly intense reflections: 0.4235
• Weighted residual factors for all reflections included in the refinement: 0.4661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.551
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No