Information card for entry 2219971

Structure parameters

• Chemical name: Dimethyl 2-nitroterephthalate
• Formula: C10 H9 N O6
• Calculated formula: C10 H9 N O6
• SMILES: O(C(=O)c1ccc(C(=O)OC)cc1N(=O)=O)C
• Title of publication: Dimethyl 2-nitroterephthalate
• Authors of publication: Zou, Pei; Xie, Min-Hao; Luo, Shi-Neng; Liu, Ya-Ling; He, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2215
• a: 6.908 ± 0.0014 Å
• b: 12.662 ± 0.003 Å
• c: 12.231 ± 0.002 Å
• α: 90°
• β: 98.18 ± 0.03°
• γ: 90°
• Cell volume: 1058.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.2013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes