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Information card for entry 7129179
Preview
| Coordinates | 7129179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5AC |
|---|---|
| Formula | C31 H36 N2 O3 |
| Calculated formula | C31 H36 N2 O3 |
| SMILES | O(c1n(c2c3ncccc3ccc2)c(=O)c2c(c1CCCCCCC)cccc2C)C(=O)C(C)(C)C |
| Title of publication | Room-temperature C–H bond alkynylation by merging cobalt and photocatalysts |
| Authors of publication | Mandal, Rajib; Barsu, Nagaraju; Garai, Bholanath; Das, Abir; Perekalin, Dmitry; Sundararaju, Basker |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 8.2757 ± 0.0006 Å |
| b | 12.3903 ± 0.0009 Å |
| c | 13.7007 ± 0.001 Å |
| α | 106.492 ± 0.002° |
| β | 95.327 ± 0.002° |
| γ | 97.944 ± 0.002° |
| Cell volume | 1321.16 ± 0.17 Å3 |
| Cell temperature | 273 K |
| Ambient diffraction temperature | 273.15 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0483 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270209 (current) | 2021-11-03 | cif/ Adding structures of 7129179 via cif-deposit CGI script. |
7129179.cif |
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