Information card for entry 2241119

Structure parameters

• Chemical name: (<i>N</i>-Methylcarbamoyl)(trichloromethyl)disulfane
• Formula: C3 H4 Cl3 N O S2
• Calculated formula: C3 H4 Cl3 N O S2
• SMILES: ClC(Cl)(Cl)SSC(=O)NC
• Title of publication: Crystal structures of three (trichloromethyl)(carbamoyl)disulfanes
• Authors of publication: Goldenberg, Barbara L.; Young Jr, Victor G.; Barany, George
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: 1169 - 1173
• a: 13.1141 ± 0.0016 Å
• b: 13.9234 ± 0.0017 Å
• c: 20.172 ± 0.003 Å
• α: 90°
• β: 98.969 ± 0.002°
• γ: 90°
• Cell volume: 3638.2 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes