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Information card for entry 1502423
Preview
Coordinates | 1502423.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66.5 H44 Cl3 F6 Fe2 N2 O17 S2 |
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Calculated formula | C66.5 H44 Cl3 F6 Fe2 N2 O17 S2 |
SMILES | C12c3ccccc3C3c4ccc5c(c14)oc(c5)c1[n]4c5c(cccc5C(=[O][Fe]54(O[Fe]4([n]6c(c7cc8ccc3c2c8o7)oc2cccc(c62)C(=[O]4)OC)([O]=C(c2c(cccc2c2ccc(cc2)C)c2ccc(cc2)C)O5)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)OC)o1.C(Cl)Cl.C(Cl)Cl |
Title of publication | Design and synthesis of a novel triptycene-based ligand for modeling carboxylate-bridged diiron enzyme active sites. |
Authors of publication | Li, Yang; Cao, Rui; Lippard, Stephen J. |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 19 |
Pages of publication | 5052 - 5055 |
a | 15.8758 ± 0.0008 Å |
b | 20.1039 ± 0.001 Å |
c | 21.5485 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 6877.5 ± 0.6 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 8 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0878 |
Residual factor for significantly intense reflections | 0.082 |
Weighted residual factors for significantly intense reflections | 0.2238 |
Weighted residual factors for all reflections included in the refinement | 0.2311 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1502423.html
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Users of the data should acknowledge the original authors of the
structural data.