Information card for entry 2205083

Structure parameters

• Common name: 4-Chlorophenyl thiobenzoate
• Chemical name: 4-Chlorophenyl thiobenzoate
• Formula: C13 H9 Cl O S
• Calculated formula: C13 H9 Cl O S
• SMILES: c1cc(Cl)ccc1SC(=O)c1ccccc1
• Title of publication: 4-Chlorophenyl thiobenzoate
• Authors of publication: T. Bhupathi Ganesh; A. Dhakshinamoorthy; K. Pitchumani; S. Athimoolam; B. Sridhar; R. K. Rajaram
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o340 - o342
• a: 5.841 ± 0.0005 Å
• b: 13.363 ± 0.0011 Å
• c: 15.325 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1196.17 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes