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Information card for entry 7055130
Preview
| Coordinates | 7055130.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H13 Br Cl0 Fe2 O8 S2 |
|---|---|
| Calculated formula | C21 H13 Br Fe2 O8 S2 |
| SMILES | [Fe]12([Fe]3([S]1c1c4c([S]23)cccc4ccc1COC(=O)CCCBr)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Diiron hexacarbonyl complexes bearing naphthalene-1,8-dithiolate bridge moiety as mimics of the sub-unit of [FeFe]-hydrogenase: synthesis, characterisation and electrochemical investigations |
| Authors of publication | Qian, Guifen; Zhong, Wei; Wei, Zhenhong; Wang, Hailong; Xiao, Zhiyin; Long, Li; Liu, Xiaoming |
| Journal of publication | New J. Chem. |
| Year of publication | 2015 |
| Journal volume | 39 |
| Journal issue | 12 |
| Pages of publication | 9752 |
| a | 7.71 ± 0.003 Å |
| b | 11.306 ± 0.004 Å |
| c | 15.523 ± 0.005 Å |
| α | 110.397 ± 0.004° |
| β | 91.963 ± 0.004° |
| γ | 107.447 ± 0.004° |
| Cell volume | 1195.3 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7055130.cif |
| 171307 | 2015-12-09 | cif/ Updating files of 7055129, 7055130, 7055131, 7055132, 7055133, 7055134 Original log message: Adding full bibliography for 7055129--7055134.cif. |
7055130.cif |
| 159082 | 2015-10-01 | cif/ Adding structures of 7055129, 7055130, 7055131, 7055132, 7055133, 7055134 via cif-deposit CGI script. |
7055130.cif |
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Users of the data should acknowledge the original authors of the
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