Information card for entry 4333381

Structure parameters

• Formula: C58 H96 Cr N S6
• Calculated formula: C58 H96 Cr N S6
• SMILES: [Cr]123(Sc4c(S1)cc(cc4C(C)(C)C)C(C)(C)C)(Sc1c(S2)cc(cc1C(C)(C)C)C(C)(C)C)Sc1c(S3)cc(cc1C(C)(C)C)C(C)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 14.4072 ± 0.0008 Å
• b: 21.579 ± 0.002 Å
• c: 20.1333 ± 0.0012 Å
• α: 90°
• β: 90.703 ± 0.005°
• γ: 90°
• Cell volume: 6258.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1212
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No