Information card for entry 4037125

Structure parameters

• Formula: C24 H16 B Br F2 N4
• Calculated formula: C24 H16 B Br F2 N4
• SMILES: Brc1ccc(N2C(=NN(B2c2c(F)cccc2F)c2ccccc2)c2ncccc2)cc1
• 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: 9.2268 ± 0.0007 Å
• b: 12.1805 ± 0.0009 Å
• c: 19.0861 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2145 ± 0.3 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No