Information card for entry 4106375

Structure parameters

• Formula: C105.55 H88.69 Fe2 N2 O9 S
• Calculated formula: C105.551 H88.694 Fe2 N2 O9 S
• SMILES: S1(=O)(=O)c2cc(ccc2)[N]2[Fe]345Oc6c(c7cccc(COCc8cccc(c8)c8c9c(cc(c8)C)C=[N]([Fe](O9)([O]4C(C(c4ccccc4)(c4ccccc4)c4ccccc4)=[O]3)[O]=C(C(c3ccccc3)(c3ccccc3)c3ccccc3)O5)c3cc1ccc3)c7)cc(cc6C=2)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.CCCCC
• Title of publication: Toward Functional Carboxylate-Bridged Diiron Protein Mimics: Achieving Structural Stability and Conformational Flexibility Using a Macrocylic Ligand Framework
• Authors of publication: Loi H. Do; Stephen J. Lippard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10568 - 10581
• a: 13.328 ± 0.0009 Å
• b: 17.0039 ± 0.0012 Å
• c: 20.3398 ± 0.0014 Å
• α: 87.468 ± 0.001°
• β: 74.133 ± 0.001°
• γ: 73.729 ± 0.001°
• Cell volume: 4253.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No