Information card for entry 2004993

Structure parameters

• Common name: 3-nitroacetophenone
• Chemical name: 1-(3-nitrophenyl)-ethanone
• Formula: C8 H7 N O3
• Calculated formula: C8 H7 N O3
• SMILES: N(=O)(=O)c1cc(ccc1)C(=O)C
• Title of publication: 3-Nitroacetophenone
• Authors of publication: Feeder, N.; Jones, W.; Chorlton, A. P.; Docherty, R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1454 - 1456
• a: 7.392 ± 0.001 Å
• b: 9.888 ± 0.002 Å
• c: 10.814 ± 0.002 Å
• α: 90°
• β: 99.59 ± 0.03°
• γ: 90°
• Cell volume: 779.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.2084
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for all reflections: 0.2315
• Weighted residual factors for significantly intense reflections: 0.1592
• Goodness-of-fit parameter for all reflections: 1.003
• Goodness-of-fit parameter for significantly intense reflections: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No