Information card for entry 2241120

Structure parameters

• Chemical name: (<i>N</i>-Benzylcarbamoyl)(trichloromethyl)disulfane
• Formula: C9 H8 Cl3 N O S2
• Calculated formula: C9 H8 Cl3 N O S2
• SMILES: ClC(Cl)(Cl)SSC(=O)NCc1ccccc1
• 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: 11.4247 ± 0.0017 Å
• b: 13.548 ± 0.002 Å
• c: 8.5675 ± 0.0012 Å
• α: 90°
• β: 103.176 ± 0.002°
• γ: 90°
• Cell volume: 1291.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes