Information card for entry 2006061

Structure parameters

• Chemical name: 3-Nitroacetophenone
• Formula: C8 H7 N O3
• Calculated formula: C8 H7 N O3
• SMILES: c1(C(=O)C)cc(N(=O)=O)ccc1
• Title of publication: <i>meta</i>-Nitroacetophenone at 173K
• Authors of publication: Bolte, M.; Scholtyssik, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 4
• Pages of publication: 474 - 476
• a: 7.3045 ± 0.0002 Å
• b: 9.8633 ± 0.0003 Å
• c: 10.7436 ± 0.0004 Å
• α: 90°
• β: 98.608 ± 0.001°
• γ: 90°
• Cell volume: 765.32 ± 0.04 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.0406
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for all reflections: 0.1027
• Weighted residual factors for significantly intense reflections: 0.0998
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No