Information card for entry 4037122

Structure parameters

• Formula: C18 H13 B F2 N4
• Calculated formula: C18 H13 B F2 N4
• SMILES: Fc1c(c(F)ccc1)B1N(N=C(N1)c1ncccc1)c1ccccc1
• 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: 11.452 ± 0.0011 Å
• b: 11.8284 ± 0.0011 Å
• c: 23.988 ± 0.002 Å
• α: 90°
• β: 101.765 ± 0.003°
• γ: 90°
• Cell volume: 3181.1 ± 0.5 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: 0.0904
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No