Information card for entry 2201711

Structure parameters

• Formula: C6 H8 Cl2 N4 S2
• Calculated formula: C6 H8 Cl2 N4 S2
• SMILES: c1([nH+]c(cs1)c1csc([nH+]1)N)N.[Cl-].[Cl-]
• Title of publication: 2,2'-Diamino-4,4'-bi-1,3-thiazolium dichloride
• Authors of publication: Jia-Geng Liu; Duan-Jun Xu; Yuan-Zhi Xu; Jing-Yun Wu; Michael Y. Chiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 8
• Pages of publication: o929 - o930
• a: 4.8211 ± 0.0008 Å
• b: 9.2441 ± 0.0014 Å
• c: 12.0228 ± 0.001 Å
• α: 90°
• β: 98.224 ± 0.012°
• γ: 90°
• Cell volume: 530.31 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.18
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes