Information card for entry 4320164

Structure parameters

• Common name: [Fe2(OH)(Ph4DBA)(DPE)2(OTf)].1.5PhCH3
• Formula: C71.5 H79 F3 Fe2 N4 O9 S
• Calculated formula: C71.5 H66 F3 Fe2 N4 O9 S
• 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: 12.1852 ± 0.0002 Å
• b: 14.6388 ± 0.0002 Å
• c: 19.7878 ± 0.0003 Å
• α: 97.106 ± 0.001°
• β: 96.29 ± 0.001°
• γ: 111.294 ± 0.001°
• Cell volume: 3217.57 ± 0.09 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.122
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No