Information card for entry 2239381

Structure parameters

• Chemical name: Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate
• Formula: C16 H12 N2 O8
• Calculated formula: C16 H12 N2 O8
• SMILES: O(C)C(=O)c1cc(N(=O)=O)c(cc1)c1c(N(=O)=O)cc(cc1)C(=O)OC
• Title of publication: Dimethyl 2,2'-dinitrobiphenyl-4,4'-dicarboxylate
• Authors of publication: Lehane, Ryan L.; 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: o305
• a: 8.052 ± 0.0005 Å
• b: 10.4193 ± 0.0007 Å
• c: 10.531 ± 0.0011 Å
• α: 108.423 ± 0.004°
• β: 95.142 ± 0.004°
• γ: 111.617 ± 0.003°
• Cell volume: 757.71 ± 0.11 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes