Information card for entry 7206345

Structure parameters

• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 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: 7.3605 ± 0.0002 Å
• b: 8.9292 ± 0.0003 Å
• c: 12.2136 ± 0.0003 Å
• α: 94.491 ± 0.002°
• β: 94.715 ± 0.002°
• γ: 100.07 ± 0.002°
• Cell volume: 784.16 ± 0.04 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1403
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7206344
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No