Information card for entry 2237881

Structure parameters

• Common name: 2,4,6-trinitrophenyl 3-chlorobenzoate
• Chemical name: 2,4,6-Trinitrophenyl 3-chlorobenzoate
• Formula: C13 H6 Cl N3 O8
• Calculated formula: C13 H6 Cl N3 O8
• SMILES: Clc1cc(C(=O)Oc2c(cc(N(=O)=O)cc2N(=O)=O)N(=O)=O)ccc1
• Title of publication: 2,4,6-Trinitrophenyl 3-chlorobenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; De Simone, C. A.; Tenorio, Juan C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o966
• a: 11.0633 ± 0.0004 Å
• b: 9.656 ± 0.0004 Å
• c: 14.0251 ± 0.0006 Å
• α: 90°
• β: 94.009 ± 0.002°
• γ: 90°
• Cell volume: 1494.6 ± 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: 0.096
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes