Information card for entry 1547648

Structure parameters

• Formula: C8 H11 B O3
• Calculated formula: C8 H11 B O3
• SMILES: O(CC)c1ccc(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: 19.815 ± 0.0004 Å
• b: 5.02009 ± 0.00008 Å
• c: 18.2337 ± 0.0004 Å
• α: 90°
• β: 111.493 ± 0.002°
• γ: 90°
• Cell volume: 1687.64 ± 0.06 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No