Information card for entry 4312806

Structure parameters

• Formula: C56 H48 Fe N2 O4
• Calculated formula: C56 H48 Fe N2 O4
• SMILES: [Fe]12([O]=C(O1)c1c(cccc1c1ccc(C)cc1)c1ccc(C)cc1)(OC(=[O]2)c1c(cccc1c1ccc(C)cc1)c1ccc(C)cc1)([n]1ccccc1C=C)[n]1ccccc1C=C
• 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: 14.543 ± 0.005 Å
• b: 11.941 ± 0.005 Å
• c: 26.988 ± 0.005 Å
• α: 90°
• β: 103.03 ± 0.005°
• γ: 90°
• Cell volume: 4566 ± 3 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• 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: 0.0805
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1281
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No