Information card for entry 4031301

Structure parameters

• Mineral name: C4 H3 N2 O2 S Cs
• Formula: C4 H3 Cs N2 O2 S
• Calculated formula: C4 H3 Cs N2 O2 S
• SMILES: S=C1NC(=O)C=C([O-])N1.[Cs+]
• Title of publication: Crystal structures of cesium and rubidium 2-thiobarbiturates
• Authors of publication: Golovnev, Nikolay; Molokeev, Maxim
• Journal of publication: Russian Journal of Inorganic Chemistry
• Year of publication: 2014
• Journal volume: 59
• Journal issue: 9
• Pages of publication: 943
• a: 7.96089 ± 0.00029 Å
• b: 11.84737 ± 0.00033 Å
• c: 7.73174 ± 0.00024 Å
• α: 90°
• β: 101.285 ± 0.0025°
• γ: 90°
• Cell volume: 715.13 ± 0.04 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor R(I) for significantly intense reflections: 1.864
• Goodness-of-fit parameter for all reflections included in the refinement: 2.742
• Method of determination: powder diffraction
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~~2~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes