Information card for entry 2216946

Structure parameters

• Chemical name: 4-Methylphenyl 4-chlorobenzoate
• Formula: C14 H11 Cl O2
• Calculated formula: C14 H11 Cl O2
• SMILES: Clc1ccc(cc1)C(=O)Oc1ccc(cc1)C
• Title of publication: 4-Methylphenyl 4-chlorobenzoate
• Authors of publication: B. Thimme Gowda; Ingrid Svoboda; K. S. Babitha; Hartmut Fuess
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o88 - o88
• a: 14.6932 ± 0.0004 Å
• b: 11.3269 ± 0.0003 Å
• c: 7.2386 ± 0.0002 Å
• α: 90°
• β: 101.05 ± 0.003°
• γ: 90°
• Cell volume: 1182.37 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes