Information card for entry 2209039

Structure parameters

• Chemical name: 1,5-Bis(4-chlorophenyl)-3-(4-pyridyl)pentane-1,5-dione
• Formula: C22 H17 Cl2 N O2
• Calculated formula: C22 H17 Cl2 N O2
• SMILES: c1(ccc(cc1)C(=O)CC(CC(=O)c1ccc(cc1)Cl)c1ccncc1)Cl
• Title of publication: 1,5-Bis(4-chlorophenyl)-3-(4-pyridyl)pentane-1,5-dione
• Authors of publication: Qiu, Xiao-Yang; Liu, Wei-Sheng; Zhu, Hai-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1826 - o1827
• a: 5.6553 ± 0.0011 Å
• b: 15.754 ± 0.003 Å
• c: 21.191 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1888 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1252
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes