Information card for entry 4113067

Structure parameters

• Common name: Fluoxetine hydrochloride:benzoic acid cocrystal (1:1)
• Chemical name: N-Methyl-g-((4-trifluoromethyl)phenoxy)-benzenepropanamine hydrochloride benzoic acid
• Formula: C24 H25 Cl F3 N O3
• Calculated formula: C24 H25 Cl F3 N O3
• SMILES: [Cl-].C[NH2+]CCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F.C(=O)(c1ccccc1)O
• Title of publication: Crystal Engineering Approach To Forming Cocrystals of Amine Hydrochlorides with Organic Acids. Molecular Complexes of Fluoxetine Hydrochloride with Benzoic, Succinic, and Fumaric Acids
• Authors of publication: Scott L. Childs; Leonard J. Chyall; Jeanette T. Dunlap; Valeriya N. Smolenskaya; Barbara C. Stahly; G. Patrick Stahly
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13335 - 13342
• a: 14.806 ± 0.005 Å
• b: 13.179 ± 0.004 Å
• c: 24.417 ± 0.007 Å
• α: 90°
• β: 97.738 ± 0.013°
• γ: 90°
• Cell volume: 4721 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.133
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.2165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No