Information card for entry 4333380

Structure parameters

• Formula: C42 H60 Cr O6
• Calculated formula: C42 H60 Cr O6
• SMILES: c12c(O[Cr]34(O2)(Oc2c(ccc(c2O4)C(C)(C)C)C(C)(C)C)Oc2c(c(ccc2C(C)(C)C)C(C)(C)C)O3)c(ccc1C(C)(C)C)C(C)(C)C
• Title of publication: Electronic Structures of Tris(dioxolene)chromium and Tris(dithiolene)chromium Complexes of the Electron-Transfer Series [Cr(dioxolene)3]zand [Cr(dithiolene)3]z(z= 0, 1−, 2−, 3−). A Combined Experimental and Density Functional Theoretical Study
• Authors of publication: Kapre, Ruta R.; Bothe, Eberhard; Weyhermüller, Thomas; DeBeer George, Serena; Muresan, Nicoleta; Wieghardt, Karl
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 7827 - 7839
• a: 22.1182 ± 0.0009 Å
• b: 19.1114 ± 0.0009 Å
• c: 10.0921 ± 0.0003 Å
• α: 90°
• β: 95.184 ± 0.005°
• γ: 90°
• Cell volume: 4248.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No