Information card for entry 2208558

Structure parameters

• Common name: 1,4-Diacetylbenzene
• Chemical name: 1,4-Diacetylbenzene
• Formula: C10 H10 O2
• Calculated formula: C10 H10 O2
• SMILES: CC(=O)c1ccc(cc1)C(=O)C
• Title of publication: 1,4-Diacetylbenzene
• Authors of publication: Liu, Shan; Wu, Zhen-Yi; Shan, Ning; Wang, Dan-Dan; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1582 - o1583
• a: 12.699 ± 0.003 Å
• b: 5.4604 ± 0.0011 Å
• c: 12.95 ± 0.003 Å
• α: 90°
• β: 114.07 ± 0.03°
• γ: 90°
• Cell volume: 819.9 ± 0.4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0784
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1835
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes