Information card for entry 7055334

Structure parameters

• Formula: C14 H13 I N5 Na S
• Calculated formula: C14 H13 I N5 Na S
• SMILES: C12=[N]3C(=NS(=N2)CC)c2[n](cccc2)[Na]3[n]2c1cccc2.[I-]
• 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: 10.1629 ± 0.0003 Å
• b: 10.3262 ± 0.0003 Å
• c: 10.3488 ± 0.0003 Å
• α: 109.48 ± 0.0008°
• β: 116.368 ± 0.0008°
• γ: 102.253 ± 0.0009°
• Cell volume: 829.7 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0176
• Residual factor for significantly intense reflections: 0.0167
• Weighted residual factors for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No