Information card for entry 7249176

Structure parameters

• Chemical name: Fluoxetine sulfate hydrate
• Formula: C17 H21 F3 N O3.97 S0.5
• Calculated formula: C17 H21 F3 N O3.975 S0.5
• Title of publication: Spontaneous resolution of RS-fluoxetine through tetrafluoroborate conglomerate salt and racemic kryptoracemate formation via the sulfate ion
• Authors of publication: Carvalho, Paulo S.; Diniz, Luan F.; Fernandes, Christian
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 36
• Pages of publication: 4975 - 4984
• a: 36.047 ± 0.007 Å
• b: 10.1156 ± 0.0017 Å
• c: 10.3307 ± 0.0016 Å
• α: 90°
• β: 106.07 ± 0.011°
• γ: 90°
• Cell volume: 3619.8 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.1315
• Weighted residual factors for significantly intense reflections: 0.2832
• Weighted residual factors for all reflections included in the refinement: 0.2879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No