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Information card for entry 1549891
Preview
| Coordinates | 1549891.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C86 H70 B Co F24 P3 |
|---|---|
| Calculated formula | C86 H70 B Co F24 P3 |
| SMILES | [Co]1234([P](c5ccccc5)(c5c(C1([CH]2=[CH]3c1ccccc1)c1c([P]4(c2ccccc2)c2ccccc2)cccc1)cccc5)c1ccccc1)[P](C)(C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.CCCCCC |
| Title of publication | Synthesis and reactivity of a PC<sub>carbene</sub>P cobalt(i) complex: the missing link in the cobalt PXP pincer series (X = B, C, N). |
| Authors of publication | Sung, Simon; Wang, Qingyang; Krämer, Tobias; Young, Rowan D. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 43 |
| Pages of publication | 8234 - 8241 |
| a | 15.392 ± 0.004 Å |
| b | 16.404 ± 0.004 Å |
| c | 17.511 ± 0.004 Å |
| α | 72.538 ± 0.008° |
| β | 72.836 ± 0.008° |
| γ | 86.072 ± 0.009° |
| Cell volume | 4028.8 ± 1.7 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1116 |
| Residual factor for significantly intense reflections | 0.0567 |
| Weighted residual factors for all reflections | 0.1703 |
| Weighted residual factors for significantly intense reflections | 0.124 |
| Weighted residual factors for all reflections included in the refinement | 0.169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9484 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228685 (current) | 2019-11-17 | cif/ Updating files of 1549887, 1549888, 1549889, 1549890, 1549891, 1549892, 1549893, 1549894, 1549895, 1549896, 1549897 Original log message: Adding full bibliography for 1549887--1549897.cif. |
1549891.cif |
| 210506 | 2018-09-07 | cif/ Adding structures of 1549887, 1549888, 1549889, 1549890, 1549891, 1549892, 1549893, 1549894, 1549895, 1549896, 1549897 via cif-deposit CGI script. |
1549891.cif |
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Users of the data should acknowledge the original authors of the
structural data.