Information card for entry 4312809

Structure parameters

• Formula: C82 H94 Cl0 Fe N4 O6
• Calculated formula: C82 H94 Fe N4 O6
• SMILES: [n]1(nc(c2c(cccc2)c1C)C)[Fe]12([O]=C(c3c(cccc3c3ccc(cc3)C(C)(C)C)c3ccc(cc3)C(C)(C)C)O1)([n]1nc(c3ccccc3c1C)C)[O]=C(c1c(cccc1c1ccc(cc1)C(C)(C)C)c1ccc(C(C)(C)C)cc1)O2.C1CCCO1.C1CCCO1
• 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: 14.8112 ± 0.001 Å
• b: 31.795 ± 0.002 Å
• c: 16.818 ± 0.0012 Å
• α: 90°
• β: 104.943 ± 0.001°
• γ: 90°
• Cell volume: 7652.1 ± 0.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.0928
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2487
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No