Information card for entry 4502108

Structure parameters

• Formula: C28 H26 N4 O S3
• Calculated formula: C28 H26 N4 O S3
• 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: 28.475 ± 0.006 Å
• b: 7.743 ± 0.0016 Å
• c: 12.448 ± 0.003 Å
• α: 90°
• β: 106.798 ± 0.004°
• γ: 90°
• Cell volume: 2627.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No