Information card for entry 4511906

Structure parameters

• Formula: C35 H35 Cl F N O8
• Calculated formula: C35 H35 Cl F N O8
• SMILES: C1C[NH+](CCCC(=O)c2ccc(F)cc2)CCC1(O)c1ccc(Cl)cc1.O=C(O)c1c(O)cccc1.[O-]C(=O)c1c(O)cccc1
• 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: 36.09 ± 0.02 Å
• b: 8.178 ± 0.004 Å
• c: 11.344 ± 0.006 Å
• α: 90°
• β: 107.542 ± 0.011°
• γ: 90°
• Cell volume: 3192 ± 3 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: 0.0518
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No