Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4119611
Preview
| Coordinates | 4119611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Ni(7PPh2NPhCl)2](BF4)2 |
|---|---|
| Formula | C48 H50 B2 Cl2 F8 N4 Ni P4 |
| Calculated formula | C48 H50 B2 Cl2 F8 N4 Ni P4 |
| SMILES | [B](F)(F)(F)[F-].C1N(c2ccc(cc2)Cl)C[P@]2([Ni]3([P@@]4(CC[P@]3(CN(C4)c3ccc(cc3)Cl)c3ccccc3)c3ccccc3)[P@@]1(CC2)c1ccccc1)c1ccccc1.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 | 10.3125 ± 0.0003 Å |
| b | 10.7683 ± 0.0003 Å |
| c | 13.0776 ± 0.0006 Å |
| α | 105.536 ± 0.002° |
| β | 91.338 ± 0.002° |
| γ | 117.297 ± 0.002° |
| Cell volume | 1225.11 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0618 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1221 |
| Weighted residual factors for all reflections included in the refinement | 0.1304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
4119611.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4119611.cif |
| 103786 | 2014-03-07 | cif/ Adding structures of 4119611 via cif-deposit CGI script. |
4119611.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.