Information card for entry 1547647

Structure parameters

• Formula: C10 H15 B O3
• Calculated formula: C10 H15 B O3
• SMILES: OB(O)c1ccc(OCCCC)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: 5.0709 ± 0.0003 Å
• b: 7.6864 ± 0.0007 Å
• c: 13.7993 ± 0.0011 Å
• α: 87.907 ± 0.007°
• β: 85.499 ± 0.006°
• γ: 74.195 ± 0.007°
• Cell volume: 515.86 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No