Information card for entry 2228146

Structure parameters

• Chemical name: Isopropyl 4-chloro-3,5-dinitrobenzoate
• Formula: C10 H9 Cl N2 O6
• Calculated formula: C10 H9 Cl N2 O6
• SMILES: Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OC(C)C
• Title of publication: Isopropyl 4-chloro-3,5-dinitrobenzoate
• Authors of publication: Tai, Xiao-Xi; Sun, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2986
• a: 4.703 ± 0.002 Å
• b: 10.783 ± 0.005 Å
• c: 12.734 ± 0.005 Å
• α: 69.483 ± 0.012°
• β: 87.75 ± 0.02°
• γ: 89.61 ± 0.02°
• Cell volume: 604.3 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes