Information card for entry 2010190

Structure parameters

• Chemical name: anti,anti-N-(2,6-dimethyl-1,3,5-trithian-1-ylidene)-4-methylbenzenesulfonamide
• Formula: C12 H17 N O2 S4
• Calculated formula: C12 H17 N O2 S4
• SMILES: S1(=NS(=O)(=O)c2ccc(cc2)C)[C@@H](SCS[C@@H]1C)C
• Title of publication: <i>anti</i>,<i>anti</i>-<i>N</i>-(2,6-Dimethyl-1,3,5-trithian-1-ylidene)-4-methylbenzenesulfonamide
• Authors of publication: Errington, William; Sparey, Tim J.; Taylor, Paul C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1821 - 1823
• a: 7.486 ± 0.006 Å
• b: 8.965 ± 0.006 Å
• c: 11.323 ± 0.008 Å
• α: 98.91 ± 0.05°
• β: 92.71 ± 0.06°
• γ: 98.82 ± 0.06°
• Cell volume: 739.9 ± 0.9 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for all reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.1076
• Goodness-of-fit parameter for all reflections: 1.045
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No