Information card for entry 1566811

Structure parameters

• Formula: C15 H11 B N4
• Calculated formula: C15 H11 B N4
• SMILES: N#C[BH]1C=Cc2c3[n]1nn(c3ccc2)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: 15.4138 ± 0.0004 Å
• b: 5.2751 ± 0.0001 Å
• c: 15.4456 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1255.87 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0477
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No