Information card for entry 2015662

Structure parameters

• Chemical name: 3-Nitrophenylacetic acid
• Formula: C8 H7 N O4
• Calculated formula: C8 H7 N O4
• SMILES: O=C(O)Cc1cc(N(=O)=O)ccc1
• Title of publication: 3-Nitrophenylacetic acid: a three-dimensional hydrogen-bonded framework structure containing substructures in zero, one and two dimensions
• Authors of publication: Wardell, Solange M. S. V.; Wardell, James L.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o647 - o649
• a: 21.969 ± 0.0006 Å
• b: 9.2901 ± 0.0007 Å
• c: 7.9642 ± 0.0002 Å
• α: 90°
• β: 106.216 ± 0.002°
• γ: 90°
• Cell volume: 1560.78 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes