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Information card for entry 4119609
Preview
| Coordinates | 4119609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ni(7PPh2NPhMe)2](BF4)2 |
|---|---|
| Formula | C50 H56 B2 F8 N4 Ni P4 |
| Calculated formula | C50 H56 B2 F8 N4 Ni P4 |
| SMILES | [B](F)(F)(F)[F-].C1N(C[P@]2([Ni]3([P@@]1(CC2)c1ccccc1)[P@@]1(c2ccccc2)CN(C[P@@]3(CC1)c1ccccc1)c1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C.C(#N)C.[B](F)(F)(F)[F-].C(#N)C |
| Title of publication | High Catalytic Rates for Hydrogen Production Using Nickel Electrocatalysts with Seven-Membered Cyclic Diphosphine Ligands Containing One Pendant Amine |
| Authors of publication | Michael P. Stewart; Ming-Hsun Ho; Stefan Wiese; Mary Lou Lindstrom; Colleen E. Thogerson; Simone Raugei; R. Morris Bullock; Monte L. Helm |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 6033 - 6046 |
| a | 9.527 ± 0.0003 Å |
| b | 10.7718 ± 0.0003 Å |
| c | 12.1475 ± 0.0003 Å |
| α | 93.072 ± 0.002° |
| β | 93.847 ± 0.001° |
| γ | 104.034 ± 0.001° |
| Cell volume | 1203.53 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0516 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0909 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4119609.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4119609.cif |
| 103784 | 2014-03-07 | cif/ Adding structures of 4119609 via cif-deposit CGI script. |
4119609.cif |
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