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Information card for entry 4119610
Preview
| Coordinates | 4119610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ni(7PPh2NPhBr1)2](BF4)2 |
|---|---|
| Formula | C48 H50 B2 Br2 F8 N4 Ni P4 |
| Calculated formula | C48 H50 B2 Br2 F8 N4 Ni P4 |
| SMILES | [B](F)(F)(F)[F-].C1C[P@@]2(CN(C[P@@]1(c1ccccc1)[Ni]12[P@]2(CC[P@@]1(CN(C2)c1ccc(cc1)Br)c1ccccc1)c1ccccc1)c1ccc(cc1)Br)c1ccccc1.C(#N)C.[B](F)(F)(F)[F-].CC#N |
| 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 | 10.0496 ± 0.0006 Å |
| b | 10.1294 ± 0.0006 Å |
| c | 12.2373 ± 0.0007 Å |
| α | 91.34 ± 0.001° |
| β | 98.661 ± 0.001° |
| γ | 103.359 ± 0.001° |
| Cell volume | 1195.99 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1177 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| 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. |
4119610.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4119610.cif |
| 103785 | 2014-03-07 | cif/ Adding structures of 4119610 via cif-deposit CGI script. |
4119610.cif |
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