Information card for entry 2218873

Structure parameters

• Chemical name: (<i>E</i>)-1,2-Bis(4-methylphenyl)ethane-1,2-dione
• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=C(c1ccc(cc1)C)C(=O)c1ccc(cc1)C
• Title of publication: (<i>E</i>)-1,2-Bis(4-methylphenyl)ethane-1,2-dione
• Authors of publication: Fun, Hoong-Kun; Kia, Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 8
• Pages of publication: o1615 - o1616
• a: 6.5658 ± 0.0001 Å
• b: 7.0916 ± 0.0001 Å
• c: 26.5958 ± 0.0005 Å
• α: 90°
• β: 96.473 ± 0.001°
• γ: 90°
• Cell volume: 1230.46 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes