Information card for entry 2235650

Structure parameters

• Common name: 2,4,6-trinitrophenyl 3-methylbenzoate
• Chemical name: 2,4,6-Trinitrophenyl 3-methylbenzoate
• Formula: C14 H9 N3 O8
• Calculated formula: C14 H9 N3 O8
• SMILES: O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C(=O)c1cc(ccc1)C
• Title of publication: 2,4,6-Trinitrophenyl 3-methylbenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; Tenorio, Juan C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2187
• a: 7.4947 ± 0.0001 Å
• b: 8.4366 ± 0.0002 Å
• c: 23.8574 ± 0.0006 Å
• α: 90°
• β: 99.365 ± 0.001°
• γ: 90°
• Cell volume: 1488.39 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes