Information card for entry 2240528

Structure parameters

• Chemical name: Clozapinium 2-hydroxybenzoate
• Formula: C25 H25 Cl N4 O3
• Calculated formula: C25 H25 Cl N4 O3
• SMILES: c1cccc2Nc3ccc(Cl)cc3N=C(c12)N1CC[NH+](CC1)C.c1(c(cccc1)O)C(=O)[O-]
• 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: 17.4296 ± 0.0005 Å
• b: 15.3728 ± 0.0005 Å
• c: 8.6359 ± 0.0003 Å
• α: 90°
• β: 90.325 ± 0.003°
• γ: 90°
• Cell volume: 2313.88 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes