Information card for entry 1558605

Structure parameters

• Formula: C20 H24 Cr N2 O4
• Calculated formula: C20 H24 Cr N2 O4
• SMILES: c1ccc[n](c1)[Cr]12([n]3ccccc3)([O]=C(C=C(C)O1)C)[O]=C(C=C(C)O2)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: 9.8861 ± 0.0008 Å
• b: 7.5065 ± 0.0008 Å
• c: 12.9438 ± 0.001 Å
• α: 90°
• β: 94.152 ± 0.007°
• γ: 90°
• Cell volume: 958.04 ± 0.15 ų
• Cell temperature: 119.99 ± 0.1 K
• Ambient diffraction temperature: 119.99 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0874
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No