Information card for entry 2239439

Structure parameters

• Chemical name: Dimethyl 2-nitrobiphenyl-4,4'-dicarboxylate
• Formula: C16 H13 N O6
• Calculated formula: C16 H13 N O6
• SMILES: O(C)C(=O)c1cc(N(=O)=O)c(cc1)c1ccc(cc1)C(=O)OC
• Title of publication: Dimethyl 2-nitrobiphenyl-4,4'-dicarboxylate
• Authors of publication: Vieira, Vanessa C. M.; Golen, James A.; Rheingold, Arnold L.; Manke, David R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 3
• Pages of publication: o371
• a: 20.3958 ± 0.0017 Å
• b: 8.3334 ± 0.0006 Å
• c: 18.9386 ± 0.0014 Å
• α: 90°
• β: 118.342 ± 0.007°
• γ: 90°
• Cell volume: 2833.1 ± 0.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes