Information card for entry 2210967

Structure parameters

• Chemical name: 4-nitroaniline
• Formula: C6 H6 N2 O2
• Calculated formula: C6 H6 N2 O2
• SMILES: O=N(=O)c1ccc(N)cc1
• Title of publication: 4-Nitroaniline: a redetermination
• Authors of publication: Qian, Heng-Yu; Yin, Zhi-Gang; Jia Jia; Zhou Na; Feng Ling-Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5048 - o5049
• a: 8.601 ± 0.001 Å
• b: 6.043 ± 0.001 Å
• c: 12.352 ± 0.002 Å
• α: 90°
• β: 91.43 ± 0.03°
• γ: 90°
• Cell volume: 641.81 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0428
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes