Information card for entry 2216222

Structure parameters

• Chemical name: 3-(2-Chlorophenyl)-1,5-bis(4-chlorophenyl)pentane-1,5-dione
• Formula: C23 H17 Cl3 O2
• Calculated formula: C23 H17 Cl3 O2
• SMILES: Clc1c(C(CC(=O)c2ccc(Cl)cc2)CC(=O)c2ccc(Cl)cc2)cccc1
• Title of publication: 3-(2-Chlorophenyl)-1,5-bis(4-chlorophenyl)pentane-1,5-dione
• Authors of publication: Jasinski, Jerry P.; Butcher, Ray J.; Yathirajan, H. S.; Narayana, B.; Swamy, M.T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4808 - o4809
• a: 7.1717 ± 0.0008 Å
• b: 7.7 ± 0.0015 Å
• c: 18.901 ± 0.006 Å
• α: 85.88 ± 0.02°
• β: 83.518 ± 0.015°
• γ: 77.656 ± 0.012°
• Cell volume: 1011.9 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes