Information card for entry 2207383

Structure parameters

• Common name: 2-thiocytosinium bromide
• Chemical name: 4-amino-2-thioxo-2,3-dihydropyrimidin-1-ium bromide
• Formula: C4 H6 Br N3 S
• Calculated formula: C4 H6 Br N3 S
• SMILES: C1(=S)[NH+]=CC=C(N)N1.[Br-]
• Title of publication: 2-Thiocytosinium bromide
• Authors of publication: Sanković, Krešimir; Prugovečki, Biserka; Matković-Čalogović, Dubravka
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 11
• Pages of publication: o3846 - o3848
• a: 10.14 ± 0.0008 Å
• b: 14.2835 ± 0.0009 Å
• c: 10.4195 ± 0.0007 Å
• α: 90°
• β: 97.48 ± 0.006°
• γ: 90°
• Cell volume: 1496.26 ± 0.18 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: 0.0481
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes