Information card for entry 4320165

Structure parameters

• Common name: [Fe2(O)(Ph4DBA)(DPE)2(OTf)2].0.5THF.0.25C5H12
• Formula: C65.25 H66 F6 Fe2 N4 O12.5 S2
• Calculated formula: C65.25 H66 F6 Fe2 N4 O12.5 S2
• Title of publication: Synthesis and Spectroscopic Studies of Non-Heme Diiron(III) Species with a Terminal Hydroperoxide Ligand: Models for Hemerythrin
• Authors of publication: Tadashi J. Mizoguchi; Jane Kuzelka; Bernhard Spingler; Jennifer L. DuBois; Roman M. Davydov; Britt Hedman; Keith O. Hodgson; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 4662 - 4673
• a: 13.3723 ± 0.0003 Å
• b: 15.4576 ± 0.0004 Å
• c: 33.6514 ± 0.0001 Å
• α: 90°
• β: 99.732 ± 0.001°
• γ: 90°
• Cell volume: 6855.8 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.154
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2424
• Weighted residual factors for all reflections included in the refinement: 0.2705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No