Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4326678
Preview
| Coordinates | 4326678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Ni(PBz2NPh2)2 |
|---|---|
| Formula | C60 H64 N4 Ni P4 |
| Calculated formula | C60 H64 N4 Ni P4 |
| SMILES | [Ni]12([P]3(CN(c4ccccc4)C[P]1(Cc1ccccc1)CN(C3)c1ccccc1)Cc1ccccc1)[P]1(CN(C[P]2(CN(c2ccccc2)C1)Cc1ccccc1)c1ccccc1)Cc1ccccc1 |
| Title of publication | Studies of a Series of [Ni(PR2NPh2)2(CH3CN)]2+ Complexes as Electrocatalysts for H2 Production: Substituent Variation at the Phosphorus Atom of the P2N2 Ligand |
| Authors of publication | Uriah J. Kilgore; Michael P. Stewart; Monte L. Helm; William G. Dougherty; W. Scott Kassel; Mary Rakowski DuBois; Daniel L. DuBois; R. Morris Bullock |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 10908 - 10918 |
| a | 10.1225 ± 0.0004 Å |
| b | 13.6857 ± 0.0005 Å |
| c | 19.1016 ± 0.0006 Å |
| α | 73.048 ± 0.002° |
| β | 83.1 ± 0.002° |
| γ | 87.433 ± 0.002° |
| Cell volume | 2512.77 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0286 |
| Weighted residual factors for significantly intense reflections | 0.0747 |
| Weighted residual factors for all reflections included in the refinement | 0.0783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4326678.cif |
| 179369 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66. |
4326678.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326678.cif |
| 49452 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4326678 via cif-deposit CGI script. |
4326678.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.