Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1539136
Preview
| Coordinates | 1539136.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H56 Cl2 N8 O5 Zn |
|---|---|
| Calculated formula | C45 H56 Cl2 N8 O5 Zn |
| SMILES | [Zn]123(Oc4c(n5nc6ccccc6n5)cc(cc4C=[N]2CC[N]3=Cc2c(O1)c(n1nc3ccccc3n1)cc(c2)C(C)(C)CC(C)(C)C)C(C)(C)CC(C)(C)C)[OH2].C(Cl)Cl.O |
| Title of publication | Bimetallic bis(benzotriazole iminophenolate) cobalt, nickel and zinc complexes as versatile catalysts for coupling of carbon dioxide with epoxides and copolymerization of phthalic anhydride with cyclohexene oxide |
| Authors of publication | Yu, Chun-Yue; Chuang, Hui-Ju; Ko, Bao-Tsan |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 1779 |
| a | 12.6986 ± 0.001 Å |
| b | 12.8906 ± 0.0013 Å |
| c | 14.9043 ± 0.0016 Å |
| α | 90.191 ± 0.009° |
| β | 108.659 ± 0.008° |
| γ | 92.048 ± 0.007° |
| Cell volume | 2309.7 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1248 |
| Residual factor for significantly intense reflections | 0.102 |
| Weighted residual factors for significantly intense reflections | 0.2717 |
| Weighted residual factors for all reflections included in the refinement | 0.3093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301778 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/53 Each referenced PubChem compound corresponds to the full crystal structure. |
1539136.cif |
| 181522 | 2016-04-05 | cif/ Updating files of 1539136 Original log message: Adding full bibliography for 1539136.cif. |
1539136.cif |
| 167938 | 2015-10-14 | cif/ Adding structures of 1539136 via cif-deposit CGI script. |
1539136.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.