Information card for entry 2240526

Structure parameters

• Chemical name: Clozapinium 3,5-dinitrobenzoate dimethyl sulfoxide monosolvate
• Formula: C27 H29 Cl N6 O7 S
• Calculated formula: C27 H29 Cl N6 O7 S
• Title of publication: The crystal structures of three clozapinium salts: different molecular configurations, and supramolecular assembly in one, two and three dimensions
• Authors of publication: Kaur, Manpreet; Jasinski, Jerry P.; Yathirajan, Hemmige S.; Kavitha, Channappa N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 4
• Pages of publication: 406 - 413
• a: 15.3593 ± 0.0002 Å
• b: 15.7685 ± 0.0002 Å
• c: 11.8679 ± 0.0002 Å
• α: 90°
• β: 91.8097 ± 0.0014°
• γ: 90°
• Cell volume: 2872.89 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes