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Information card for entry 4517178
Preview
| Coordinates | 4517178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H22 N4 O2 |
|---|---|
| Calculated formula | C27 H22 N4 O2 |
| SMILES | O(C)c1ccc(cc1)Cc1cc(ccc1)c1ncnc2n(cnc12)c1ccc(cc1)C(=O)C |
| Title of publication | Late-Stage Diversification by Selectivity Switch in meta-C‒H Activation: Evidence for Singlet Stabilization |
| Authors of publication | Korvorapun, Korkit; Kuniyil, Rositha; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Pages of publication | 435 |
| a | 6.3344 ± 0.0007 Å |
| b | 12.4251 ± 0.0018 Å |
| c | 13.9524 ± 0.0019 Å |
| α | 106.848 ± 0.005° |
| β | 91.291 ± 0.005° |
| γ | 93.64 ± 0.005° |
| Cell volume | 1047.9 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100.01 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 | 0.0433 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245072 (current) | 2019-12-14 | cif/ Adding structures of 4517178 via cif-deposit CGI script. |
4517178.cif |
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