Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1545881
Preview
| Coordinates | 1545881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H14 Co2 O6 |
|---|---|
| Calculated formula | C24 H14 Co2 O6 |
| SMILES | [Co]12([C]3([Co]1([C]2=3C(=C)c1ccccc1)(C#[O])(C#[O])C#[O])C(=C)c1ccccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Synthesis of Ene-yne-enes by Nickel-Catalyzed Double SN2’ substitution of 1,6-Dichlorohexa-2,4-diyne |
| Authors of publication | Wang, Gongbao; Lindeboom, Erik-Jan; Heerewaarden, Chris van; Minnaard, Adriaan J. |
| Journal of publication | Catal. Sci. Technol. |
| Year of publication | 2017 |
| a | 8.4376 ± 0.0011 Å |
| b | 10.1022 ± 0.0012 Å |
| c | 13.0614 ± 0.0015 Å |
| α | 98.593 ± 0.004° |
| β | 92.973 ± 0.004° |
| γ | 100.142 ± 0.004° |
| Cell volume | 1080.1 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.019 |
| Residual factor for significantly intense reflections | 0.0178 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0478 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 195793 (current) | 2017-04-27 | cif/ Adding structures of 1545881 via cif-deposit CGI script. |
1545881.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.