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Information card for entry 4517179
Preview
| Coordinates | 4517179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H33 B F2 N6 |
|---|---|
| Calculated formula | C34 H33 B F2 N6 |
| SMILES | F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)C)c1ccc(cc1)Cc1cc(c2ncnc3n(cnc23)C(C)C)ccc1)C)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 | 10.4593 ± 0.001 Å |
| b | 16.8136 ± 0.0017 Å |
| c | 16.9094 ± 0.0011 Å |
| α | 94.418 ± 0.002° |
| β | 94.02 ± 0.003° |
| γ | 90.953 ± 0.003° |
| Cell volume | 2956.8 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0569 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1217 |
| Weighted residual factors for all reflections included in the refinement | 0.1302 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245073 (current) | 2019-12-14 | cif/ Adding structures of 4517179 via cif-deposit CGI script. |
4517179.cif |
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Users of the data should acknowledge the original authors of the
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