Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7019463
Preview
| Coordinates | 7019463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H67 N9 O3 Zr |
|---|---|
| Calculated formula | C45 H67 N9 O3 Zr |
| SMILES | [Zr]1234(OC(N(CC)CC)=[N]2c2ccccc2)(OC(=[N]1c1ccccc1)N(CC)CC)(OC(=[N]3c1ccccc1)N(CC)CC)[N](C)(C)Cc1n4c(CNC(C)(C)C)cc1 |
| Title of publication | Zirconium complexes incorporated with asymmetrical tridentate pincer type mono- and di-anionic pyrrolyl ligands: mechanism and reactivity as catalytic precursors. |
| Authors of publication | Hsu, Jia-Wei; Lin, Yu-Chun; Hsiao, Ching-Sheng; Datta, Amitabha; Lin, Chia-Her; Huang, Jui-Hsien; Tsai, Jing-Cherng; Hsu, Wei-Che |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 25 |
| Pages of publication | 7700 - 7707 |
| a | 11.3294 ± 0.0005 Å |
| b | 12.1455 ± 0.0005 Å |
| c | 17.9863 ± 0.0008 Å |
| α | 90.132 ± 0.002° |
| β | 96.703 ± 0.002° |
| γ | 109.661 ± 0.002° |
| Cell volume | 2312.43 ± 0.18 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019463.cif |
| 179898 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/94. |
7019463.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019463.cif |
| 62874 | 2012-07-09 | cif/ Adding structures of 7019461, 7019462, 7019463 via cif-deposit CGI script. |
7019463.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.