Information card for entry 2215032

Structure parameters

• Chemical name: 2,6-Dichlorophenyl benzoate
• Formula: C13 H8 Cl2 O2
• Calculated formula: C13 H8 Cl2 O2
• SMILES: c1(c(cccc1Cl)Cl)OC(=O)c1ccccc1
• Title of publication: 2,6-Dichlorophenyl benzoate
• Authors of publication: B. Thimme Gowda; Sabine Foro; K. S. Babitha; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3876 - o3876
• a: 10.5 ± 0.002 Å
• b: 7.98 ± 0.0009 Å
• c: 15.007 ± 0.002 Å
• α: 90°
• β: 102.55 ± 0.01°
• γ: 90°
• Cell volume: 1227.4 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1507
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes