Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4511776
Preview
| Coordinates | 4511776.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H55 N Ni O P2 |
|---|---|
| Calculated formula | C36 H55 N Ni O P2 |
| SMILES | [Ni]12([P](Cc3n2c(C[P]1(C1CCCCC1)C1CCCCC1)cc3)(C1CCCCC1)C1CCCCC1)Oc1ccccc1 |
| Title of publication | Catalytic C–S Cross-Coupling Reactions Employing Ni Complexes of Pyrrole-Based Pincer Ligands |
| Authors of publication | Venkanna, Gopaladasu T.; Arman, Hadi D.; Tonzetich, Zachary J. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 9 |
| Pages of publication | 2941 |
| a | 18.927 ± 0.003 Å |
| b | 18.927 ± 0.003 Å |
| c | 19.275 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6904.9 ± 1.9 Å3 |
| Cell temperature | 98 ± 2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 106 |
| Hermann-Mauguin space group symbol | P 42 b c |
| Hall space group symbol | P 4c -2ab |
| Residual factor for all reflections | 0.042 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.0929 |
| Weighted residual factors for all reflections included in the refinement | 0.0953 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511776.cif |
| 179664 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/17. |
4511776.cif |
| 132559 | 2015-02-28 | cif/ (antanas@koala.ibt.lt) Removed trailing "glued" strings " ===END' from the values of '_refine_diff_density_rms' for 43 CIFs in range 4. |
4511776.cif |
| 126817 | 2014-11-11 | cif/ Updating files of 4511774, 4511775, 4511776, 4511777, 4511778, 4511779, 4511780, 4511781 Original log message: Adding full bibliography for 4511774--4511781.cif. |
4511776.cif |
| 122343 | 2014-08-22 | cif/ Adding structures of 4511774, 4511775, 4511776, 4511777, 4511778, 4511779, 4511780, 4511781 via cif-deposit CGI script. |
4511776.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.