Information card for entry 4037123

Structure parameters

• Formula: C19 H17 B N4 O
• Calculated formula: C19 H17 B N4 O
• SMILES: O(c1ccc(cc1)B1N(N=C(N1)c1ncccc1)c1ccccc1)C
• Title of publication: A Study of Boratriazaroles: An Underdeveloped Class of Heterocycles.
• Authors of publication: Liew, Sean K.; Holownia, Aleksandra; Tilley, Andrew J.; Carrera, Elisa I.; Seferos, Dwight S.; Yudin, Andrei K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 21
• Pages of publication: 10444 - 10453
• a: 5.5417 ± 0.0001 Å
• b: 16.4181 ± 0.0003 Å
• c: 18.137 ± 0.0004 Å
• α: 90°
• β: 96.848 ± 0.001°
• γ: 90°
• Cell volume: 1638.41 ± 0.06 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No