Information card for entry 2236938

Structure parameters

• Common name: D-Nebiviololinium chloride hemihydrate
• Chemical name: (<i>S</i>,<i>S</i>,<i>S</i>,<i>S</i>)-bis[2-(6-fluoro-3,4- dihydro-2<i>H</i>-1-benzopyran-2-yl)-2-hydroxyethyl]ammonium chloride hemihydrate
• Formula: C22 H27 Cl F2 N O4.5
• Calculated formula: C22 H27 Cl F2 N O4.5
• Title of publication: (<i>S</i>,<i>S</i>,<i>S</i>,<i>S</i>)-Nebivolol hydrochloride hemihydrate
• Authors of publication: Rousselin, Yoann; Bruel, Amelie; Clavel, Alexandre
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3352
• a: 7.5173 ± 0.0003 Å
• b: 8.1495 ± 0.0003 Å
• c: 34.166 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2093.09 ± 0.13 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes