Information card for entry 7050458

Structure parameters

• Formula: C Cl2 O S
• Calculated formula: C Cl2 O S
• SMILES: ClSC(=O)Cl
• Title of publication: Structural and vibrational properties of ClC(O)SY compounds with Y = Cl and CH3
• Authors of publication: Romano, Rosana M.; Della Védova, Carlos O.; Downs, Anthony J.; Parsons, Simon; Smith, Caroline
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 3
• Pages of publication: 514
• a: 6.034 ± 0.003 Å
• b: 10.311 ± 0.006 Å
• c: 7.226 ± 0.009 Å
• α: 90°
• β: 99.72 ± 0.06°
• γ: 90°
• Cell volume: 443.1 ± 0.7 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No