Information card for entry 1566816

Structure parameters

• Formula: C20 H16 B N3
• Calculated formula: C20 H16 B N3
• SMILES: [BH2]1C(=Cc2c3[n]1nn(c3ccc2)c1ccccc1)c1ccccc1
• Title of publication: Design and Synthesis of Stable Four-Coordinated Benzotriazole-Borane with Tunable Fluorescence Emission
• Authors of publication: Tang, Qi; Shi, Xiaodong; Richardson, David; Wojtas, Lukasz; Shan, Chuan; He, Ying; Lan, Yu; Yuan, Teng; Ye, Xiaohan; Li, Shi-Jun; Zhao, Kai
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 6.7975 ± 0.0002 Å
• b: 8.0452 ± 0.0002 Å
• c: 29.5872 ± 0.0007 Å
• α: 90°
• β: 95.797 ± 0.001°
• γ: 90°
• Cell volume: 1609.77 ± 0.07 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0483
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No