Information card for entry 2220130

Structure parameters

• Chemical name: 1,5-Bis(4-chlorophenyl)-3-(2-thienyl)pentane-1,5-dione
• Formula: C21 H16 Cl2 O2 S
• Calculated formula: C21 H16 Cl2 O2 S
• SMILES: Clc1ccc(cc1)C(=O)CC(c1cccs1)CC(=O)c1ccc(cc1)Cl
• Title of publication: 1,5-Bis(4-chlorophenyl)-3-(2-thienyl)pentane-1,5-dione
• Authors of publication: Huang, Xianqiang; Xin, Feng; Shi, Qiu-Lan; Wang, Yong; Wei, Guo-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2454
• a: 7.148 ± 0.003 Å
• b: 14.128 ± 0.006 Å
• c: 19.371 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1956.2 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1721
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1569
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes