Information card for entry 2237664

Structure parameters

• Common name: 2,4,6-trinitrophenyl 4-chlorobenzoate
• Chemical name: 2,4,6-Trinitrophenyl 4-chlorobenzoate
• Formula: C13 H6 Cl N3 O8
• Calculated formula: C13 H6 Cl N3 O8
• Title of publication: 2,4,6-Trinitrophenyl 4-chlorobenzoate
• Authors of publication: Moreno-Fuquen, Rodolfo; Mosquera, Fabricio; Ellena, Javier; Tenorio, Juan C.; De Simone, Carlos A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: o570
• a: 9.3526 ± 0.0003 Å
• b: 11.4793 ± 0.0003 Å
• c: 13.6089 ± 0.0004 Å
• α: 90°
• β: 93.612 ± 0.002°
• γ: 90°
• Cell volume: 1458.17 ± 0.07 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: 0.0672
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes