Information card for entry 2216309

Structure parameters

• Common name: S-Methyl-thiuronium sulfate
• Chemical name: bis(S-methylthiuronium) sulfate
• Formula: C4 H14 N4 O4 S3
• Calculated formula: C4 H14 N4 O4 S3
• SMILES: C(=[NH2+])(N)SC.[O-]S(=O)(=O)[O-].C(=[NH2+])(N)SC
• Title of publication: Redetermination of bis(<i>S</i>-methylthiuronium) sulfate
• Authors of publication: Harald Brand; Christopher Hubrich; Kurt Polborn; Axel Schulz; Alexander Villinger
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4733 - o4733
• a: 11.325 ± 0.0019 Å
• b: 8.3903 ± 0.0018 Å
• c: 12.6041 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1197.6 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes