Information card for entry 2229617

Structure parameters

• Chemical name: Methyl 2-[2-(2,6-dichloro-4-nitroanilino)-3,5-dinitrophenyl]acetate
• Formula: C15 H10 Cl2 N4 O8
• Calculated formula: C15 H10 Cl2 N4 O8
• SMILES: Clc1c(Nc2c(CC(=O)OC)cc(N(=O)=O)cc2N(=O)=O)c(Cl)cc(N(=O)=O)c1
• Title of publication: Methyl 2-[2-(2,6-dichloro-4-nitroanilino)-3,5-dinitrophenyl]acetate
• Authors of publication: Tariq, Muhammad Ilyas; Jameel, Muhammad; Tahir, M. Nawaz; Ali, Toqir; Rizwan, Muhammad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o791 - o792
• a: 8.9527 ± 0.0005 Å
• b: 9.5121 ± 0.0005 Å
• c: 20.897 ± 0.001 Å
• α: 90°
• β: 94.543 ± 0.001°
• γ: 90°
• Cell volume: 1773.98 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.044
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes