Information card for entry 7014892

Structure parameters

• Formula: C8 H10 O4
• Calculated formula: C8 H10 O4
• SMILES: O1C(O)(C(=O)C(=C1C)C(=O)C)C
• Title of publication: The synergistic effect of [WZn(VO)2(ZnW9O34)2]12- cores and peripheral metal sites in catalytic oxidative cyclization of acetylacetone.
• Authors of publication: Shi, Lian-Xu; Zhang, Xian-Wei; Wu, Chuan-De
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 779 - 781
• a: 8.126 ± 0.0012 Å
• b: 13.048 ± 0.002 Å
• c: 8.621 ± 0.0015 Å
• α: 90°
• β: 113.676 ± 0.015°
• γ: 90°
• Cell volume: 837.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No