Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517986
Preview
| Coordinates | 4517986.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H28 Fe2 N4 O5 |
|---|---|
| Calculated formula | C32 H28 Fe2 N4 O5 |
| SMILES | [Fe]123(Oc4c(C=[N]2CC[N]3=Cc2ccccc2O1)cccc4)O[Fe]123Oc4c(C=[N]3CC[N]2=Cc2c(O1)cccc2)cccc4 |
| Title of publication | Regioselective Alkyne Cyclotrimerization with an In Situ-Generated [Fe(II)H(salen)]·Bpin Catalyst |
| Authors of publication | Provis-Evans, Cei B.; Lau, Samantha; Krewald, Vera; Webster, Ruth L. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2020 |
| Pages of publication | 10157 - 10168 |
| a | 10.734 ± 0.0003 Å |
| b | 10.815 ± 0.0002 Å |
| c | 13.738 ± 0.0004 Å |
| α | 67.142 ± 0.001° |
| β | 85.858 ± 0.001° |
| γ | 73.156 ± 0.002° |
| Cell volume | 1405.06 ± 0.07 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 | 0.0672 |
| Residual factor for significantly intense reflections | 0.0404 |
| Weighted residual factors for significantly intense reflections | 0.0837 |
| Weighted residual factors for all reflections included in the refinement | 0.0933 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4517986.cif |
| 257037 | 2020-10-04 | cif/ Updating files of 4517986 Original log message: Adding full bibliography for 4517986.cif. |
4517986.cif |
| 255660 | 2020-08-27 | cif/ Adding structures of 4517986 via cif-deposit CGI script. |
4517986.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.