Information card for entry 2218530

Structure parameters

• Chemical name: 6,6'-Dimethoxy-2,2',3,3',5-pentanitro-1,1'-biphenyl
• Formula: C14 H9 N5 O12
• Calculated formula: C14 H9 N5 O12
• SMILES: O(c1c(N(=O)=O)cc(N(=O)=O)c(N(=O)=O)c1c1c(OC)ccc(N(=O)=O)c1N(=O)=O)C
• Title of publication: 6,6'-Dimethoxy-2,2',3,3',5-pentanitro-1,1'-biphenyl
• Authors of publication: Jiang, Yuan-Yuan; Miao, Shao-Bin; Deng, Dong-Sheng; Ji, Bao-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o951
• a: 10.3765 ± 0.0013 Å
• b: 10.4423 ± 0.0013 Å
• c: 10.4429 ± 0.0013 Å
• α: 82.565 ± 0.001°
• β: 62.285 ± 0.001°
• γ: 60.52 ± 0.001°
• Cell volume: 864.73 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0493
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes