Information card for entry 2234111

Structure parameters

• Common name: dihydrochloride fluphenazine dimethanol solvate
• Chemical name: 1-(2-hydroxyethyl)-4-[3-(2-trifluoromethyl-10<i>H</i>-phenothiazin- 10-yl)propyl]piperazine-1,4-diium dichloride dimethanol disolvate
• Formula: C24 H36 Cl2 F3 N3 O3 S
• Calculated formula: C24 H36 Cl2 F3 N3 O3 S
• SMILES: S1c2ccccc2N(c2cc(ccc12)C(F)(F)F)CCC[NH+]1CC[NH+](CC1)CCO.OC.OC.[Cl-].[Cl-]
• Title of publication: Fluphenazine dihydrochloride dimethanol solvate
• Authors of publication: Petrus, Joanna; Petrus, Rafał; Czarnik-Matusewicz, Bogusława
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1004 - o1005
• a: 39.76 ± 0.02 Å
• b: 9.952 ± 0.008 Å
• c: 7.127 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2820 ± 3 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0836
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No