Information card for entry 4312805

Structure parameters

• Formula: C52 H44 Fe N2 O4
• Calculated formula: C52 H44 Fe N2 O4
• SMILES: c12c3ccc(C)[n]2[Fe]24([n]1c(cc3)C)([O]=C(c1c(cccc1c1ccc(C)cc1)c1ccc(C)cc1)O2)[O]=C(c1c(cccc1c1ccc(C)cc1)c1ccc(C)cc1)O4
• 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: 21.272 ± 0.005 Å
• b: 16.099 ± 0.005 Å
• c: 13.652 ± 0.005 Å
• α: 90°
• β: 114.962 ± 0.005°
• γ: 90°
• Cell volume: 4239 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No