Information card for entry 4323598

Structure parameters

• Formula: C66 H66 Fe2 N8 O9 Se2
• Calculated formula: C66 H66 Fe2 N8 O9 Se2
• SMILES: C(=N[Fe]123([n]4ccccc4c4[n]1cccc4)O[Fe]14(N=C=[Se])([n]5ccccc5c5[n]1cccc5)[O]=C(O3)C1(C)C[C@]3(C(=O)N(C(=O)[C@](C)(C3)C1)c1cc(c(cc1C)C)N1C(=O)[C@]3(C)CC(C(=[O]2)O4)(C)C[C@@](C1=O)(C)C3)C)=[Se].c1ccccc1.c1ccccc1
• 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: 22.6834 ± 0.0003 Å
• b: 14.4315 ± 0.0002 Å
• c: 19.7013 ± 0.0004 Å
• α: 90°
• β: 97.837 ± 0.001°
• γ: 90°
• Cell volume: 6389.09 ± 0.18 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.091
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for all reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.1321
• Goodness-of-fit parameter for all reflections: 1.02
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No