Information card for entry 2009187

Structure parameters

• Chemical name: 5-Nitroisophthalic acid hydrate
• Formula: C8 H7 N O7
• Calculated formula: C8 H7 N O7
• SMILES: O=N(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O
• Title of publication: 5-Nitroisophthalic acid hydrate
• Authors of publication: Ajit Kumar Mahapatra; Avijit Adak; Shyamaprosad Goswami; Gur Dayal Nigam; Kandasamy Chinnakali; S. Shanmuga Sundara Raj; Ibrahim Abdul Razak; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1845 - 1847
• a: 28.194 ± 0.001 Å
• b: 9.5793 ± 0.0004 Å
• c: 6.905 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1864.89 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.105
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No