Information card for entry 4511241

Structure parameters

• Chemical name: 1:1 salt of haloperidol and saccharin
• Formula: C28 H28 Cl F N2 O5 S
• Calculated formula: C28 H28 Cl F N2 O5 S
• SMILES: S1(=O)([O-])=NC(=O)c2c1cccc2.Clc1ccc(cc1)C1(O)CC[NH+](CCCC(=O)c2ccc(F)cc2)CC1
• Title of publication: Pharmaceutical Salts of Haloperidol with Some Carboxylic Acids and Artificial Sweeteners: Hydrate Formation, Polymorphism, and Physicochemical Properties
• Authors of publication: Aitipamula, Srinivasulu; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 2542
• a: 11.189 ± 0.002 Å
• b: 19.89 ± 0.004 Å
• c: 12.562 ± 0.003 Å
• α: 90°
• β: 114.22 ± 0.03°
• γ: 90°
• Cell volume: 2549.6 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0611
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No