Information card for entry 2012527

Structure parameters

• Chemical name: 3-Trifluoromethyl-4-nitroaniline
• Formula: C7 H5 F3 N2 O2
• Calculated formula: C7 H5 F3 N2 O2
• SMILES: Nc1cc(c(cc1)N(=O)=O)C(F)(F)F
• Title of publication: Hydrogen bonding in C-substituted nitroanilines: molecular ladders in 2-trifluoromethyl-4-nitroaniline and sheets of <i>R</i>f̱{_4^4}(12) and <i>R</i>f̱{_4^4}(32) rings in 3-trifluoromethyl-4-nitroaniline
• Authors of publication: Glidewell, Christopher; Low, John N.; McWilliam, Susan A.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 2
• Pages of publication: o97 - o99
• a: 7.1048 ± 0.0002 Å
• b: 15.3832 ± 0.0005 Å
• c: 14.3091 ± 0.0006 Å
• α: 90°
• β: 91.9102 ± 0.0012°
• γ: 90°
• Cell volume: 1563.04 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.079
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes