Information card for entry 7206347

Structure parameters

• Formula: C17 H18 N2 O3 S
• Calculated formula: C17 H18 N2 O3 S
• Title of publication: Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
• Authors of publication: Cruz-Cabeza, Aurora J; Day, Graeme M.; Jones, William
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 28
• Pages of publication: 12808 - 12816
• a: 10.6987 ± 0.0002 Å
• b: 12.4986 ± 0.0003 Å
• c: 11.9748 ± 0.0003 Å
• α: 90°
• β: 91.067 ± 0.001°
• γ: 90°
• Cell volume: 1600.98 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No