Information card for entry 4502111

Structure parameters

• Formula: C20 H21 N O3 S2
• Calculated formula: C20 H21 N O3 S2
• SMILES: S(=O)(Cc1ccccc1)Cc1ccccc1.NS(=O)(=O)c1ccccc1
• Title of publication: Sulfoxides: Potent Co-Crystal Formers
• Authors of publication: Eccles, Kevin S.; Elcoate, Curtis J.; Stokes, Stephen P.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 10
• Pages of publication: 4243
• a: 18.481 ± 0.002 Å
• b: 12.4956 ± 0.0014 Å
• c: 8.496 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1962 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No