Information card for entry 4312807

Structure parameters

• Formula: C101 H82 Cl4 Fe2 N2 O9
• Calculated formula: C101 H82 Cl4 Fe2 N2 O9
• Title of publication: Modeling the Syn Disposition of Nitrogen Donors at the Active Sites of Carboxylate-Bridged Diiron Enzymes. Enforcing Dinuclearity and Kinetic Stability with a 1,2-Diethynylbenzene-Based Ligand
• Authors of publication: Jane Kuzelka; Joshua R. Farrell; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8652 - 8662
• a: 15.161 ± 0.002 Å
• b: 10.8129 ± 0.0016 Å
• c: 26.267 ± 0.004 Å
• α: 90°
• β: 93.126 ± 0.003°
• γ: 90°
• Cell volume: 4299.7 ± 1.1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No