Information card for entry 7027683

Structure parameters

• Formula: C8 H7 Cl2 N O2 S2
• Calculated formula: C8 H7 Cl2 N O2 S2
• SMILES: Clc1[n+](c2c(s1)cccc2)C.[Cl-].S(=O)=O
• Title of publication: The reaction of N-methylbenzothiazole-2-selone and 1,1-dimethylselenourea with sulfuryl chloride and dichlorine †
• Authors of publication: Boyle, Philip D.; Godfrey, Stephen M.; Pritchard, Robin G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 4245
• a: 7.516 ± 0.002 Å
• b: 7.649 ± 0.002 Å
• c: 18.973 ± 0.003 Å
• α: 90°
• β: 95.2 ± 0.02°
• γ: 90°
• Cell volume: 1086.3 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0893
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No