Information card for entry 2236963

Structure parameters

• Common name: 2,4,6-trinitrophenyl benzoate
• Chemical name: 2,4,6-Trinitrophenyl benzoate
• Formula: C13 H7 N3 O8
• Calculated formula: C13 H7 N3 O8
• SMILES: O=N(=O)c1c(OC(=O)c2ccccc2)c(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: 2,4,6-Trinitrophenyl benzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Kennedy, Alan R.; Morrison, Catriona A.; De Almeida Santos, Regina H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3493
• a: 7.5818 ± 0.0003 Å
• b: 8.3714 ± 0.0002 Å
• c: 21.0625 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1336.84 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes