Information card for entry 2209228

Structure parameters

• Chemical name: 3,3'-Dimethyl-2,2'-dinitro-N,N'-(o-phenylene)dibenzamide
• Formula: C22 H18 N4 O6
• Calculated formula: C22 H18 N4 O6
• SMILES: O=N(=O)c1c(cccc1C(=O)Nc1ccccc1NC(=O)c1c(N(=O)=O)c(ccc1)C)C
• Title of publication: 3,3'-Dimethyl-2,2'-dinitro-<i>N</i>,<i>N</i>'-(<i>o</i>-phenylene)dibenzamide
• Authors of publication: Xue-Mei Li; Li-Ping Du; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2535 - o2536
• a: 9.607 ± 0.002 Å
• b: 10.542 ± 0.002 Å
• c: 11.408 ± 0.003 Å
• α: 86.301 ± 0.003°
• β: 65.394 ± 0.003°
• γ: 77.029 ± 0.003°
• Cell volume: 1023.1 ± 0.4 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: 0.0781
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes