Information card for entry 1566809

Structure parameters

• Formula: C22 H17 B Cl2 N4
• Calculated formula: C22 H17 B Cl2 N4
• 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: 7.6707 ± 0.0002 Å
• b: 8.6999 ± 0.0003 Å
• c: 15.3408 ± 0.0005 Å
• α: 95.995 ± 0.001°
• β: 100.572 ± 0.001°
• γ: 91.45 ± 0.001°
• Cell volume: 999.84 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No