Information card for entry 4106379

Structure parameters

• Formula: C172 H148 Fe4 N4 O20 S2
• Calculated formula: C172 H148 Fe4 N4 O20 S2
• SMILES: c12c3cc(cc1c1cccc(COCc4cccc(c4)c4cc(cc5C=[N]6c7cccc(S(=O)(=O)c8cc([N](=C3)[Fe]39%10([O]=C(O[Fe]6([OH]3)(Oc45)([OH]%10)[OH][Fe]3456[N]%10=Cc%11c(c(c%12cccc(COCc%13cccc(c%13)c%13cc(cc%14c%13O[Fe]([OH]9)([N](=C%14)c9cccc(S(=O)(=O)c%13cc%10ccc%13)c9)([O]=C(O4)C(c4ccccc4)(c4ccccc4)c4ccccc4)([OH]5)[OH]6)C)c%12)cc(c%11)C)O3)C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)ccc8)c7)C)c1)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 14.2464 ± 0.0008 Å
• b: 15.8784 ± 0.0009 Å
• c: 19.3834 ± 0.0011 Å
• α: 66.385 ± 0.001°
• β: 69.752 ± 0.001°
• γ: 64.301 ± 0.001°
• Cell volume: 3540.4 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.077
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No