Information card for entry 4312808

Structure parameters

• Formula: C62 H56 Fe N0 O6
• Calculated formula: C62 H56 Fe O6
• 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: 35.297 ± 0.006 Å
• b: 11.092 ± 0.002 Å
• c: 15.225 ± 0.003 Å
• α: 90°
• β: 114.84 ± 0.003°
• γ: 90°
• Cell volume: 5409.3 ± 1.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1449
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No