Information card for entry 1558606

Structure parameters

• Formula: C10 H14 Cr O4
• Calculated formula: C10 H14 Cr O4
• SMILES: C1(=CC(=[O][Cr]2(O1)OC(=CC(=[O]2)C)C)C)C
• Title of publication: Ligand field-actuated redox-activity of acetylacetonate
• Authors of publication: Vinum, Morten Gotthold; Voigt, Laura; Hansen, Steen H.; Bell, Colby; Clark, Kensha Marie; Larsen, René Wugt; Pedersen, Kasper S.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 8267 - 8272
• a: 10.2476 ± 0.0013 Å
• b: 4.7011 ± 0.0006 Å
• c: 11.3501 ± 0.0015 Å
• α: 90°
• β: 92.163 ± 0.012°
• γ: 90°
• Cell volume: 546.4 ± 0.12 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1098
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No