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Information card for entry 4517171
Preview
| Coordinates | 4517171.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H19 Cl N4 |
|---|---|
| Calculated formula | C21 H19 Cl N4 |
| SMILES | Clc1ccc(cc1)Cc1cc(ccc1)c1ncnc2n(cnc12)C(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 | 8.9649 ± 0.0008 Å |
| b | 9.952 ± 0.0007 Å |
| c | 11.7814 ± 0.0011 Å |
| α | 100.554 ± 0.003° |
| β | 105.986 ± 0.003° |
| γ | 111.878 ± 0.002° |
| Cell volume | 888.28 ± 0.13 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.1031 |
| Weighted residual factors for all reflections included in the refinement | 0.1059 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245065 (current) | 2019-12-14 | cif/ Adding structures of 4517171 via cif-deposit CGI script. |
4517171.cif |
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