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Information card for entry 4312810
Preview
Coordinates | 4312810.cif |
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Original paper (by DOI) | HTML |
Formula | C109.25 H93 Cl6.5 F3 Fe2 N2 O14 S |
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Calculated formula | C109.25 H93 Cl6.5 F3 Fe2 N2 O14 S |
Title of publication | Modeling the Syn Disposition of Nitrogen Donors at the Active Sites of Carboxylate-Bridged Diiron Enzymes. Enforcing Dinuclearity and Kinetic Stability with a 1,2-Diethynylbenzene-Based Ligand |
Authors of publication | Jane Kuzelka; Joshua R. Farrell; Stephen J. Lippard |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 8652 - 8662 |
a | 27.237 ± 0.007 Å |
b | 14.188 ± 0.004 Å |
c | 29.326 ± 0.008 Å |
α | 90° |
β | 113.644 ± 0.004° |
γ | 90° |
Cell volume | 10381 ± 5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 8 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0969 |
Residual factor for significantly intense reflections | 0.0805 |
Weighted residual factors for significantly intense reflections | 0.2048 |
Weighted residual factors for all reflections included in the refinement | 0.2178 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/4312810.html
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