Information card for entry 7055335

Structure parameters

• Formula: C14 H14 B F4 N5 S
• Calculated formula: C14 H14 B F4 N5 S
• SMILES: [S+]1(N=C(NC(=N1)c1ncccc1)c1ncccc1)CC.[B](F)(F)(F)[F-]
• Title of publication: Alkyl-functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine
• Authors of publication: Kleisath, Elizabeth; Yutronkie, Nathan J.; Korobkov, Ilia; Gabidullin, Bulat M.; Brusso, Jaclyn L.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 5
• Pages of publication: 4472
• a: 9.9995 ± 0.0002 Å
• b: 10.0313 ± 0.0002 Å
• c: 16.1233 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1617.3 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0445
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No