Information card for entry 4511907

Structure parameters

• Formula: C28 H29 Cl F N O5
• Calculated formula: C28 H29 Cl F N O5
• SMILES: Clc1ccc(C2(O)CC[NH+](CC2)CCCC(=O)c2ccc(F)cc2)cc1.c1(ccc(cc1)O)C(=O)[O-]
• Title of publication: Stable Crystalline Salts of Haloperidol: A Highly Water-Soluble Mesylate Salt
• Authors of publication: Rajput, Lalit
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 10
• Pages of publication: 5196
• a: 17.732 ± 0.007 Å
• b: 13.844 ± 0.005 Å
• c: 11.508 ± 0.005 Å
• α: 90°
• β: 116.485 ± 0.003°
• γ: 90°
• Cell volume: 2528.5 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No