Information card for entry 4320059

Structure parameters

• Formula: C60 H75 Fe N3 O3
• Calculated formula: C60 H75 Fe N3 O3
• SMILES: [Fe]123(Oc4c(cc(cc4N1c1ccccc1)C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1N2c1ccccc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1N3c1ccccc1)C(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: 12.9898 ± 0.0014 Å
• b: 17.483 ± 0.002 Å
• c: 23.634 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5367.3 ± 1.1 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: 0.0981
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.0844
• Goodness-of-fit parameter for all reflections: 0.988
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No