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Information card for entry 4085908
Preview
| Coordinates | 4085908.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H45 F4 Fe N3 P2 |
|---|---|
| Calculated formula | C36 H45 F4 Fe N3 P2 |
| SMILES | [FeH]12345([P]6(CN(C[P]1(CN(C6)Cc1ccccc1)C(C)(C)C)Cc1ccccc1)C(C)(C)C)[c]1([cH]2[cH]3[cH]4[cH]51)c1c(F)c(F)nc(F)c1F |
| Title of publication | Iron Complexes Bearing Diphosphine Ligands with Positioned Pendant Amines as Electrocatalysts for the Oxidation of H2 |
| Authors of publication | Liu, Tianbiao; Liao, Qian; O’Hagan, Molly; Hulley, Elliott B.; DuBois, Daniel L.; Bullock, R. Morris |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 12 |
| Pages of publication | 2747 |
| a | 14.3831 ± 0.0007 Å |
| b | 14.5225 ± 0.0008 Å |
| c | 17.3362 ± 0.0009 Å |
| α | 81.2 ± 0.002° |
| β | 75.996 ± 0.002° |
| γ | 78.033 ± 0.002° |
| Cell volume | 3417 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0632 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1465 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| 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. |
4085908.cif |
| 140202 | 2015-07-05 | cif/ Updating files of 4085908, 4085909, 4085910, 4085911 Original log message: Adding full bibliography for 4085908--4085911.cif. |
4085908.cif |
| 137265 | 2015-05-23 | cif/ Adding structures of 4085908, 4085909, 4085910, 4085911 via cif-deposit CGI script. |
4085908.cif |
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Users of the data should acknowledge the original authors of the
structural data.