Information card for entry 7056015

Structure parameters

• Formula: C15 H13 N5 S
• Calculated formula: C15 H13 N5 S
• SMILES: S1(=NC(=NC(=N1)c1ncccc1)c1ncccc1)C1CC1
• Title of publication: S-Functionalization of 3,5-bis(2-pyridyl)-1,2,4,6-thiatriazine: probing the effect of alkyl chain length in the development of tethered materials
• Authors of publication: Yutronkie, Nathan J.; Tami, Perrine; Singh, Simarpreet; Kleisath, Elizabeth; Gabidullin, Bulat M.; Davis, Rebecca; Brusso, Jaclyn L.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 2268
• a: 10.4365 ± 0.0014 Å
• b: 15.482 ± 0.002 Å
• c: 9.396 ± 0.0012 Å
• α: 90°
• β: 110.589 ± 0.001°
• γ: 90°
• Cell volume: 1421.2 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.0531
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No