Information card for entry 2311187

Structure parameters

• Common name: 1,5-diketone
• Chemical name: 1,5-Bis(4-chlorophenyl)-3-(4-methylphenyl)pentane-1,5-dione
• Formula: C24 H20 Cl2 O2
• Calculated formula: C24 H20 Cl2 O2
• SMILES: Clc1ccc(C(=O)CC(CC(=O)c2ccc(Cl)cc2)c2ccc(cc2)C)cc1
• Title of publication: 1,5-Bis(4-chloro-phen-yl)-3-(4-methyl-phen-yl)pentane-1,5-dione.
• Authors of publication: Chithiravel, R.; Thiruvalluvar, A.; Muthusubramanian, S.; Butcher, R. J.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 10
• Pages of publication: o1508 - 9
• a: 18.6794 ± 0.0011 Å
• b: 7.5477 ± 0.0004 Å
• c: 15.5196 ± 0.0008 Å
• α: 90°
• β: 103.622 ± 0.005°
• γ: 90°
• Cell volume: 2126.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1407
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No