Information card for entry 2218212

Structure parameters

• Chemical name: 2,6-Dichlorophenyl 4-methylbenzoate
• Formula: C14 H10 Cl2 O2
• Calculated formula: C14 H10 Cl2 O2
• SMILES: c1(c(cccc1Cl)Cl)OC(=O)c1ccc(cc1)C
• Title of publication: 2,6-Dichlorophenyl 4-methylbenzoate
• Authors of publication: Gowda, B. Thimme; Foro, Sabine; Babitha, K. S.; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o843
• a: 9.5688 ± 0.0008 Å
• b: 11.137 ± 0.0009 Å
• c: 13.1947 ± 0.0009 Å
• α: 90°
• β: 108.898 ± 0.007°
• γ: 90°
• Cell volume: 1330.33 ± 0.19 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes