Information card for entry 2228727

Structure parameters

• Chemical name: Tris(methylammonium thiocyanurate) monohydrate
• Formula: C18 H38 N12 O S9
• Calculated formula: C18 H38 N12 O S9
• SMILES: O.[NH+](C)(C)C.N1C(=S)N=C([S-])NC1=S
• Title of publication: Tris(methylammonium thiocyanurate) monohydrate
• Authors of publication: Hou, Yimin; Yang, Yunxia
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o44
• a: 11.3466 ± 0.0001 Å
• b: 12.6474 ± 0.0001 Å
• c: 12.8135 ± 0.0001 Å
• α: 76.95 ± 0.001°
• β: 84.762 ± 0.001°
• γ: 82.274 ± 0.001°
• Cell volume: 1771.51 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes