Information card for entry 7204383

Structure parameters

• Formula: C2 Cl3 N S2
• Calculated formula: C2 Cl3 N S2
• Title of publication: Conversion of tetrazoles into hydrazonoyl chlorides. Novel donor‒dithiazolium interactions
• Authors of publication: Rees, Charles W.; Sivadasan, Sivaprasad; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2002
• Journal issue: 13
• Pages of publication: 1535
• a: 5.9474 ± 0.0003 Å
• b: 10.228 ± 0.0006 Å
• c: 10.9852 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 668.23 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0334
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0683
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No