Information card for entry 4116570

Structure parameters

• Common name: [Fe2(m-OH)2(m-O2CArTol)2(O2CArTol)2(4-tBuC5H4N2)]
• Formula: C109.5 H96 Cl6.6 Fe2 N2 O10
• Calculated formula: C109.075 H96 Cl6.762 Fe2 N2 O10
• 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: 14.7583 ± 0.0008 Å
• b: 14.9097 ± 0.0008 Å
• c: 24.8019 ± 0.0014 Å
• α: 91.95 ± 0.001°
• β: 93.961 ± 0.001°
• γ: 110.962 ± 0.001°
• Cell volume: 5074 ± 0.5 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.2002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No