Information card for entry 2236888

Structure parameters

• Chemical name: 2,6-Dichlorophenyl 4-chlorobenzoate
• Formula: C13 H7 Cl3 O2
• Calculated formula: C13 H7 Cl3 O2
• SMILES: Clc1cccc(Cl)c1OC(=O)c1ccc(Cl)cc1
• Title of publication: 2,6-Dichlorophenyl 4-chlorobenzoate
• Authors of publication: Abdoh, M. M. M; Srinivasa Murthy, V.; Manjunath, B. C.; Shashikanth, S.; Lokanath, N. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3449
• a: 7.1584 ± 0.001 Å
• b: 8.1183 ± 0.0013 Å
• c: 11.5338 ± 0.0016 Å
• α: 95.352 ± 0.011°
• β: 99.852 ± 0.01°
• γ: 105.854 ± 0.01°
• Cell volume: 628.3 ± 0.17 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0755
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes