Information card for entry 2236424

Structure parameters

• Common name: 2,4,6-Trinitrophenyl 4-methylbenzoate
• Chemical name: 2,4,6-Trinitrophenyl 4-methylbenzoate
• Formula: C14 H9 N3 O8
• Calculated formula: C14 H9 N3 O8
• SMILES: O=N(=O)c1c(OC(=O)c2ccc(cc2)C)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2,4,6-Trinitrophenyl 4-methylbenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; Tenorio, Juan C.; Corrêa, Rodrigo S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3107
• a: 7.6126 ± 0.0002 Å
• b: 8.2124 ± 0.0002 Å
• c: 23.9893 ± 0.0007 Å
• α: 90°
• β: 94.448 ± 0.001°
• γ: 90°
• Cell volume: 1495.24 ± 0.07 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: 0.061
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes