Information card for entry 4116569

Structure parameters

• Common name: [Fe(m-O2CArTol)4(4-tBuC5H4N)2]
• Formula: C108 H100 Fe2 N2 O8
• Calculated formula: C108 H100 Fe2 N2 O8
• Title of publication: Formation of Fe(III)Fe(IV) Species from the Reaction between a Diiron(II) Complex and Dioxygen: Relevance to Ribonucleotide Reductase Intermediate X
• Authors of publication: Dongwhan Lee; J. Du Bois; Doros Petasis; Michael P. Hendrich; Carsten Krebs; Boi Hanh Huynh; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 9893 - 9894
• a: 14.9812 ± 0.0003 Å
• b: 16.4516 ± 0.0004 Å
• c: 19.8007 ± 0.0004 Å
• α: 105.631 ± 0.001°
• β: 92.076 ± 0.001°
• γ: 109.402 ± 0.001°
• Cell volume: 4390.13 ± 0.17 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.77
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No