Information card for entry 4502110

Structure parameters

• Formula: C21 H19 N O4 S2
• Calculated formula: C21 H19 N O4 S2
• 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: 12.7162 ± 0.0014 Å
• b: 18.5013 ± 0.0018 Å
• c: 8.3747 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No