Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085978
Preview
| Coordinates | 4085978.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H30 B Co F4 O |
|---|---|
| Calculated formula | C21 H30 B Co F4 O |
| SMILES | [Co]12345678(C9[C@H](C[CH]4=[CH]3[CH]2=[CH]19)CCC(=O)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C.[B](F)(F)(F)[F-] |
| Title of publication | Cobalt-Mediated η5-Pentadienyl/Alkyne [5 + 2] Cycloaddition Reactions: Substitution Effects, Bicyclic Synthesis, and Photochemical η4-Cycloheptadiene Demetalation |
| Authors of publication | Ylijoki, Kai E. O.; Kirk, Andrew D.; Böcklein, Sebastian; Witherell, Ross D.; Stryker, Jeffrey M. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 13 |
| Pages of publication | 3335 |
| a | 7.6504 ± 0.0004 Å |
| b | 15.5039 ± 0.0007 Å |
| c | 17.5002 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2075.72 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.0961 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4085978.cif |
| 154724 | 2015-09-06 | cif/ Updating files of 4085970, 4085971, 4085972, 4085973, 4085974, 4085975, 4085976, 4085977, 4085978, 4085979 Original log message: Adding full bibliography for 4085970--4085979.cif. |
4085978.cif |
| 139656 | 2015-06-26 | cif/ Adding structures of 4085970, 4085971, 4085972, 4085973, 4085974, 4085975, 4085976, 4085977, 4085978, 4085979 via cif-deposit CGI script. |
4085978.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.