Information card for entry 2218926

Structure parameters

• Chemical name: 3,5-Dichlorophenyl 4-methylbenzoate
• Formula: C14 H10 Cl2 O2
• Calculated formula: C14 H10 Cl2 O2
• SMILES: c1(cc(cc(c1)Cl)Cl)OC(=O)c1ccc(cc1)C
• Title of publication: 3,5-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: 8
• Pages of publication: o1545
• a: 3.9273 ± 0.0006 Å
• b: 28.412 ± 0.004 Å
• c: 11.705 ± 0.001 Å
• α: 90°
• β: 94.06 ± 0.01°
• γ: 90°
• Cell volume: 1302.8 ± 0.3 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: 0.0684
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes