Information card for entry 8106454

Structure parameters

• Formula: C18 H20 Br F N2 O
• Calculated formula: C18 H20 Br F N2 O
• SMILES: C(N1CCN(c2c(F)cccc2)CC1)C(c1ccc(Br)cc1)O
• Title of publication: The crystal structure of 1-(4-bromophenyl)-2-(4-(4-fluorophenyl)piperazin-1-yl)ethanol, C18H20BrFN2O1
• Authors of publication: Zhang, Yang; Wang, Su; Sun, Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2017
• Journal volume: 232
• Journal issue: 1
• Pages of publication: 125 - 126
• a: 14.1884 ± 0.001 Å
• b: 5.3673 ± 0.0004 Å
• c: 22.3768 ± 0.0015 Å
• α: 90°
• β: 93.293 ± 0.002°
• γ: 90°
• Cell volume: 1701.3 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No