Information card for entry 2219302

Structure parameters

• Common name: Dimethyl 5-nitroisophthalate
• Chemical name: Dimethyl 5-nitrobenzene-1,3-dicarboxylate
• Formula: C10 H9 N O6
• Calculated formula: C10 H9 N O6
• SMILES: N(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1
• Title of publication: Dimethyl 5-nitroisophthalate
• Authors of publication: Xie, Min-Hao; Zou, Pei; He, Yong-Jun; Liu, Ya-Ling; Huang, Biao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1736
• a: 4.013 ± 0.0008 Å
• b: 10.66 ± 0.002 Å
• c: 12.643 ± 0.003 Å
• α: 106.11 ± 0.03°
• β: 93.74 ± 0.03°
• γ: 91.46 ± 0.03°
• Cell volume: 518 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1106
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes