Information card for entry 2210201

Structure parameters

• Chemical name: 1,5-Diphenyl-3-(2-thienyl)pentane-1,5-dione
• Formula: C21 H18 O2 S
• Calculated formula: C21 H18 O2 S
• SMILES: O=C(c1ccccc1)CC(c1cccs1)CC(=O)c1ccccc1
• Title of publication: 1,5-Diphenyl-3-(2-thienyl)pentane-1,5-dione
• Authors of publication: Xian-Qiang Huang; Hui Wang; Jian-Min Dou; Da-Qi Wang; Jin-Xian Wang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4020 - o4021
• a: 13.46 ± 0.002 Å
• b: 12.094 ± 0.003 Å
• c: 10.762 ± 0.002 Å
• α: 90°
• β: 94.456 ± 0.003°
• γ: 90°
• Cell volume: 1746.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1253
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes