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Information card for entry 4106379
Preview
Coordinates | 4106379.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C172 H148 Fe4 N4 O20 S2 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/4106379.html
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