Information card for entry 2220136

Structure parameters

• Chemical name: 1,4-Diphenylbutane-1,4-dione
• Formula: C16 H14 O2
• Calculated formula: C16 H14 O2
• SMILES: O=C(c1ccccc1)CCC(=O)c1ccccc1
• Title of publication: 1,4-Diphenylbutane-1,4-dione
• Authors of publication: Wang, Zhigang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2423
• a: 8.3781 ± 0.0013 Å
• b: 14.161 ± 0.002 Å
• c: 5.3186 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 631.01 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes