Information card for entry 7056016

Structure parameters

• Formula: C36 H40 Cl4 N10 S2
• Calculated formula: C36 H40 Cl4 N10 S2
• 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: 18.9919 ± 0.0012 Å
• b: 14.291 ± 0.0008 Å
• c: 16.4594 ± 0.0016 Å
• α: 90°
• β: 122.227 ± 0.003°
• γ: 90°
• Cell volume: 3779.1 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1292
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2195
• Weighted residual factors for all reflections included in the refinement: 0.2481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No