Information card for entry 2206361

Structure parameters

• Common name: thiocytosinium chloride
• Formula: C4 H6 Cl N3 S
• Calculated formula: C4 H6 Cl N3 S
• SMILES: [Cl-].S=C1NC(=CC=[NH+]1)N
• Title of publication: 2-Thiocytosinium chloride
• Authors of publication: Prugovečki, Biserka; Matković-Čalogović, Dubravka; Sanković, Krešimir
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2706 - o2708
• a: 9.969 ± 0.002 Å
• b: 13.8855 ± 0.0018 Å
• c: 10.2272 ± 0.0017 Å
• α: 90°
• β: 98.704 ± 0.016°
• γ: 90°
• Cell volume: 1399.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes