Information card for entry 1549130

Structure parameters

• Chemical name: 2-Fluoro-5-nitroaniline
• Formula: C6 H5 F N2 O2
• Calculated formula: C6 H5 F N2 O2
• SMILES: c1(c(ccc(c1)N(=O)=O)F)N
• Title of publication: 2-Fluoro-5-nitroaniline
• Authors of publication: Moorthy, K.; NizamMohideen, M.; Vetrivel, S.; Vinoth, E.; Arun, A.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 3
• Pages of publication: x180425
• a: 12.1967 ± 0.0009 Å
• b: 3.7559 ± 0.0002 Å
• c: 14.4539 ± 0.001 Å
• α: 90°
• β: 102.143 ± 0.003°
• γ: 90°
• Cell volume: 647.31 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0695
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes