Information card for entry 2200031

Structure parameters

• Chemical name: 4-Amino-6-imidium-1,3,5-dithiazol-4-ene iodide
• Formula: C3 H6 I N3 S2
• Calculated formula: C3 H6 I N3 S2
• SMILES: [I-].S1CSC(N=C1N)=[NH2+]
• Title of publication: 6-Amino-4-iminio-4<i>H</i>-1,3,5-dithiazole iodide
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 1
• Pages of publication: o70 - o71
• a: 11.05 ± 0.002 Å
• b: 18.964 ± 0.004 Å
• c: 8.1307 ± 0.0016 Å
• α: 90°
• β: 108.87 ± 0.03°
• γ: 90°
• Cell volume: 1612.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No