Information card for entry 2220262

Structure parameters

• Chemical name: 1,4-Bis(4-chlorophenyl)butane-1,4-dione
• Formula: C16 H12 Cl2 O2
• Calculated formula: C16 H12 Cl2 O2
• SMILES: O=C(c1ccc(cc1)Cl)CCC(=O)c1ccc(cc1)Cl
• Title of publication: 1,4-Bis(4-chlorophenyl)butane-1,4-dione
• Authors of publication: Li, Shuqin; Li, Huisheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2470
• a: 10.3663 ± 0.0002 Å
• b: 5.2532 ± 0.0001 Å
• c: 26.1125 ± 0.0006 Å
• α: 90°
• β: 95.272 ± 0.002°
• γ: 90°
• Cell volume: 1415.97 ± 0.05 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: 0.0633
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes