Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4114179
Preview
| Coordinates | 4114179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C102 H88 Cl12 Fe2 N4 O10 P4 S8 |
|---|---|
| Calculated formula | C102 H88 Cl12 Fe2 N4 O10 P4 S8 |
| SMILES | c12ccccc1S(=O)(=O)[Fe]13(N=O)(S2(=O)=O)Sc2ccccc2[S]1[Fe]12(N=O)(S(=O)(=O)c4ccccc4S1(=O)=O)Sc1ccccc1[S]32.[P+](c1ccccc1)(c1ccccc1)(N=P(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl |
| Title of publication | Oxygen Binding to Sulfur in Nitrosylated Iron-Thiolate Complexes: Relevance to the Fe-Containing Nitrile Hydratases |
| Authors of publication | Chien-Ming Lee; Chung-Hung Hsieh; Amitava Dutta; Gene-Hsiang Lee; Wen-Feng Liaw |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2003 |
| Journal volume | 125 |
| Pages of publication | 11492 - 11493 |
| a | 13.2247 ± 0.0002 Å |
| b | 13.8868 ± 0.0002 Å |
| c | 15.9278 ± 0.0003 Å |
| α | 89.5086 ± 0.0006° |
| β | 69.3227 ± 0.0005° |
| γ | 85.1561 ± 0.0007° |
| Cell volume | 2726.21 ± 0.08 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1046 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1216 |
| Weighted residual factors for all reflections included in the refinement | 0.1566 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178912 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/41. |
4114179.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4114179.cif |
| 67462 | 2012-09-26 | cif/ Adding structures of 4114179 via cif-deposit CGI script. |
4114179.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.