Information card for entry 4320058

Structure parameters

• Formula: C60 H75 Cr N3 O3
• Calculated formula: C60 H75 Cr N3 O3
• SMILES: [Cr]123(Oc4c(N1c1ccccc1)cc(cc4C(C)(C)C)C(C)(C)C)(Oc1c(N2c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C)Oc1c(N3c2ccccc2)cc(cc1C(C)(C)C)C(C)(C)C
• Title of publication: Molecular and Electronic Structure of Octahedral o-Aminophenolato and o-Iminobenzosemiquinonato Complexes of V(V), Cr(III), Fe(III), and Co(III). Experimental Determination of Oxidation Levels of Ligands and Metal Ions
• Authors of publication: Hyungphil Chun; Claudio Nazari Verani; Phalguni Chaudhuri; Eberhard Bothe; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4157 - 4166
• a: 12.9544 ± 0.0008 Å
• b: 17.7004 ± 0.0012 Å
• c: 23.295 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5341.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.1035
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No