Information card for entry 2239581

Structure parameters

• Common name: 2,4,6-Trinitrophenyl 3-bromobenzoate
• Formula: C13 H6 Br N3 O8
• Calculated formula: C13 H6 Br N3 O8
• SMILES: Brc1cccc(C(=O)Oc2c(N(=O)=O)cc(N(=O)=O)cc2N(=O)=O)c1
• Title of publication: 2,4,6-Trinitrophenyl 3-bromobenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; Tenorio, Juan C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o689
• a: 11.2925 ± 0.0004 Å
• b: 9.5672 ± 0.0003 Å
• c: 14.056 ± 0.0006 Å
• α: 90°
• β: 94.625 ± 0.002°
• γ: 90°
• Cell volume: 1513.63 ± 0.1 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• 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: 0.0409
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes