Information card for entry 2013215

Structure parameters

• Chemical name: 3-Nitrophthalic acid
• Formula: C8 H5 N O6
• Calculated formula: C8 H5 N O6
• SMILES: c1(c(c(ccc1)N(=O)=O)C(=O)O)C(=O)O
• Title of publication: 3-Nitrophthalic acid: <i>C</i>(4) and <i>R</i>~2~^2^(8) motifs of O—H···O hydrogen bonds generate sheets which are linked by C—H···O hydrogen bonds
• Authors of publication: Glidewell, Christopher; Low, John N.; Skakle, Janet M. S.; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o144 - o146
• a: 9.4972 ± 0.0002 Å
• b: 6.9014 ± 0.0002 Å
• c: 12.3077 ± 0.0003 Å
• α: 90°
• β: 92.0599 ± 0.0011°
• γ: 90°
• Cell volume: 806.17 ± 0.03 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes