Information card for entry 2209256

Structure parameters

• Chemical name: 3,3'-(p-Phenylenedimethylene)bis(propane-2,4-dione)
• Formula: C18 H22 O4
• Calculated formula: C18 H22 O4
• SMILES: CC(=O)C(C(=O)C)Cc1ccc(cc1)CC(C(=O)C)C(=O)C
• Title of publication: 3,3'-(<i>p</i>-Phenylenedimethylene)bis(pentane-2,4-dione)
• Authors of publication: Shi, Jing-Min; Chen, Ju-Na; Wu, Chang-Ju; Liu, Lian-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2469 - o2470
• a: 13.959 ± 0.005 Å
• b: 5.679 ± 0.002 Å
• c: 10.86 ± 0.004 Å
• α: 90°
• β: 107.386 ± 0.006°
• γ: 90°
• Cell volume: 821.6 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0942
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes