Information card for entry 4511913

Structure parameters

• Formula: C28 H33 Cl F N O6 S
• Calculated formula: C28 H33 Cl F N O6 S
• SMILES: Clc1ccc(C2(O)CC[NH+](CCCC(=O)c3ccc(F)cc3)CC2)cc1.S(=O)(=O)([O-])c1ccc(cc1)C.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: 20.102 ± 0.003 Å
• b: 8.0056 ± 0.0012 Å
• c: 17.761 ± 0.003 Å
• α: 90°
• β: 105.577 ± 0.007°
• γ: 90°
• Cell volume: 2753.3 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1267
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.1862
• Weighted residual factors for all reflections included in the refinement: 0.2111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No