Information card for entry 2242083

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
• Formula: C16 H10 Cl2 N2 O2 S
• Calculated formula: C16 H10 Cl2 N2 O2 S
• SMILES: Clc1ccc(cc1)C(=O)CSc1oc(nn1)c1ccc(Cl)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone
• Authors of publication: Kumar, Rajesh; Hussain, Shafqat; Khan, Khalid M.; Perveen, Shahnaz; Yousuf, Sammer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 524 - 527
• a: 19.1513 ± 0.0007 Å
• b: 11.1589 ± 0.0004 Å
• c: 7.5071 ± 0.0003 Å
• α: 90°
• β: 92.088 ± 0.001°
• γ: 90°
• Cell volume: 1603.26 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.0579
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes