Information card for entry 4513139

Structure parameters

• Formula: C22 H28 F N3 O4
• Calculated formula: C22 H28 F N3 O4
• SMILES: N1(CCC(N2C(=O)Nc3c2cccc3)CC1)CCCC(=O)c1ccc(F)cc1.O.O
• Title of publication: Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
• Authors of publication: Be̅rziņš, Agris; Skarbulis, Edgars; Actiņš, Andris
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 2337
• a: 11.0595 ± 0.0003 Å
• b: 9.3896 ± 0.0002 Å
• c: 20.4456 ± 0.0006 Å
• α: 90°
• β: 91.7206 ± 0.0011°
• γ: 90°
• Cell volume: 2122.2 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.088
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections: 0.297
• Weighted residual factors for significantly intense reflections: 0.196
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections: 1.36
• Goodness-of-fit parameter for significantly intense reflections: 1.243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No