Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4331877
Preview
| Coordinates | 4331877.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | EBDC-Cl 3- |
|---|---|
| Formula | C82 H148 B2 Fe6 Mo2 N28 S8 |
| Calculated formula | C82 H150 B2 Fe6 Mo2 N28 S8 |
| SMILES | [BH]12n3ccc[n]3[Mo]34567([n]8cccn18)([n]1cccn21)[S]1[Fe]289%10%115[S]3[Fe]3578(N=N#N)[S]4[Fe]6123(N=N#N)S95[Fe]12345%11[S]6[Fe]7893([S]3[Fe]%1148(N=N#N)([S]1[Mo]145693%11[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]41)S%1027)N=N#N.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C([N+](CCCC)(CCCC)CCCC)CCC.C(CCC)[N+](CCCC)(CCCC)CCCC |
| Title of publication | Precursors to Clusters with the Topology of the PNCluster of Nitrogenase: Edge-Bridged Double Cubane Clusters [(Tp)2Mo2Fe6S8L4]z: Synthesis, Structures, and Electron Transfer Series |
| Authors of publication | Berlinguette, Curtis P.; Miyaji, Taichi; Zhang, Yugen; Holm, R. H. |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2006 |
| Journal volume | 45 |
| Journal issue | 5 |
| Pages of publication | 1997 - 2007 |
| a | 17.38 ± 0.04 Å |
| b | 19.1 ± 0.06 Å |
| c | 33.68 ± 0.08 Å |
| α | 90° |
| β | 101.7 ± 0.2° |
| γ | 90° |
| Cell volume | 10948 ± 5 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1336 |
| Residual factor for significantly intense reflections | 0.0771 |
| Weighted residual factors for significantly intense reflections | 0.1678 |
| Weighted residual factors for all reflections included in the refinement | 0.1967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179421 (current) | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/18. |
4331877.cif |
| 97948 | 2014-01-29 | cif/ Adding structures of 4331874, 4331875, 4331876, 4331877, 4331878, 4331879, 4331880 via cif-deposit CGI script. |
4331877.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.