Information card for entry 8104821

Structure parameters

• Common name: <i>para</i>-trifluoromethyl-aniline hemihydrate
• Chemical name: <i>para</i>-trifluoromethyl-aniline hemihydrate
• Formula: C14 H14 F6 N2 O
• Calculated formula: C14 H14 F6 N2 O
• Title of publication: The crystal structure of para-trifluoromethyl-aniline hemihydrate, C14H14F6N2O
• Authors of publication: Hosten, Eric C.; Betz, Richard
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 2
• Pages of publication: 329 - 331
• a: 17.7552 ± 0.0012 Å
• b: 10.7574 ± 0.0009 Å
• c: 8.0207 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No