Information card for entry 1558608

Structure parameters

• Formula: C22 H22 Cr F6 N2 O4
• Calculated formula: C22 H22 Cr F6 N2 O4
• SMILES: C1(=CC(C)=[O][Cr]2(O1)([n]1ccc(cc1)C(F)(F)F)([n]1ccc(cc1)C(F)(F)F)[O]=C(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: 9.9399 ± 0.001 Å
• b: 9.5252 ± 0.0009 Å
• c: 12.143 ± 0.001 Å
• α: 90°
• β: 94.29 ± 0.008°
• γ: 90°
• Cell volume: 1146.47 ± 0.18 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0943
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No