Information card for entry 2241121

Structure parameters

• Chemical name: (<i>N</i>-Methyl-<i>N</i>-phenylcarbamoyl)(trichloromethyl)disulfane
• Formula: C9 H8 Cl3 N O S2
• Calculated formula: C9 H8 Cl3 N O S2
• SMILES: ClC(Cl)(Cl)SSC(=O)N(C)c1ccccc1
• 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: 8.9231 ± 0.0012 Å
• b: 10.1724 ± 0.0013 Å
• c: 15.364 ± 0.002 Å
• α: 81.964 ± 0.002°
• β: 81.806 ± 0.002°
• γ: 68.851 ± 0.002°
• Cell volume: 1281.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes