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Information card for entry 4344093
Preview
| Coordinates | 4344093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66 H74 F7 N4 Ni O2 P5 |
|---|---|
| Calculated formula | C66 H74 F7 N4 Ni O2 P5 |
| SMILES | [Ni]12(P3N(c4c(C)cc(C)cc4C)CCN3c3ccccc3[P]1(c1ccccc1)c1ccccc1)[P]1(F)N(c3c(C)cc(C)cc3C)CCN1c1ccccc1[P]2(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].O1CCCC1.O1CCCC1 |
| Title of publication | Use of a Bidentate Ligand Featuring an N-Heterocyclic Phosphenium Cation (NHP(+)) to Systematically Explore the Bonding of NHP(+) Ligands with Nickel. |
| Authors of publication | Bezpalko, Mark W.; Foxman, Bruce M.; Thomas, Christine M. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2015 |
| Journal volume | 54 |
| Journal issue | 17 |
| Pages of publication | 8717 - 8726 |
| a | 11.4847 ± 0.0003 Å |
| b | 22.593 ± 0.0006 Å |
| c | 24.5214 ± 0.0006 Å |
| α | 90° |
| β | 102.408 ± 0.0012° |
| γ | 90° |
| Cell volume | 6214 ± 0.3 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0517 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for all reflections | 0.0912 |
| Weighted residual factors for significantly intense reflections | 0.0825 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9781 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4344093.cif |
| 176428 | 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. |
4344093.cif |
| 160521 | 2015-10-06 | cif/ Updating files of 4344091, 4344092, 4344093, 4344094, 4344095, 4344096 Original log message: Adding full bibliography for 4344091--4344096.cif. |
4344093.cif |
| 153680 | 2015-08-27 | cif/ Adding structures of 4344091, 4344092, 4344093, 4344094, 4344095, 4344096 via cif-deposit CGI script. |
4344093.cif |
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Users of the data should acknowledge the original authors of the
structural data.