Information card for entry 4323599

Structure parameters

• Formula: C62 H68 Cl2 Fe2 N12 O9
• Calculated formula: C62 H68 Cl2 Fe2 N12 O9
• SMILES: [Fe]123(O[Fe]45([O]=C(O1)C1(C)C[C@]6(C(=O)N(C(=O)[C@](C)(C6)C1)c1cc(N6C(=O)[C@]7(C)CC(C(=[O]2)O4)(C)C[C@@](C6=O)(C)C7)c(cc1C)C)C)(N=N#N)[n]1ccccc1c1[n]5cccc1)(N=N#N)[n]1ccccc1c1[n]3cccc1.ClCCl.c1(cc(cc(c1)C)C)C
• Title of publication: (μ-Oxo)bis(μ-carboxylato)bis(2,2'-bipyridyl)bis(X)diiron(III) Complexes, X = NCS-, NCSe-, and N3-: Synthetic Models of Pseudohalide Derivatives of Carboxylate-Bridged Diiron Proteins
• Authors of publication: Tadashi J. Mizoguchi; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 1997
• Journal volume: 36
• Pages of publication: 4526 - 4533
• a: 12.1645 ± 0.0002 Å
• b: 14.9196 ± 0.0003 Å
• c: 18.069 ± 0.0003 Å
• α: 79.688 ± 0.001°
• β: 78.611 ± 0.001°
• γ: 83.453 ± 0.001°
• Cell volume: 3152.3 ± 0.1 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for all reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.0999
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No