Information card for entry 2230593

Structure parameters

• Chemical name: 1,4-Dihydroquinoxaline-2,3-dione‒5-nitroisophthalic acid‒water (1/1/1)
• Formula: C16 H13 N3 O9
• Calculated formula: C16 H13 N3 O9
• SMILES: N1C(=O)C(=O)Nc2ccccc12.N(=O)(=O)c1cc(cc(c1)C(=O)O)C(=O)O.O
• Title of publication: 1,4-Dihydroquinoxaline-2,3-dione‒5-nitroisophthalic acid‒water (1/1/1)
• Authors of publication: Wang, Ming-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1581
• a: 7.245 ± 0.002 Å
• b: 8.686 ± 0.003 Å
• c: 13.142 ± 0.004 Å
• α: 93.938 ± 0.004°
• β: 95.619 ± 0.004°
• γ: 95.793 ± 0.004°
• Cell volume: 816.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes