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Information card for entry 2021768
Preview
| Coordinates | 2021768.cif |
|---|---|
| Structure factors | 2021768.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2,6-Bis{[(tricyclohexyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II) |
|---|---|
| Formula | C44 H73 Br N2 Ni P2 |
| Calculated formula | C44 H73 Br N2 Ni P2 |
| SMILES | Br[Ni]12[N](=P(C3CCCCC3)(C3CCCCC3)C3CCCCC3)Cc3c2c(ccc3)C[N]1=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1 |
| Title of publication | Synthesis, characterization, and crystal structures of organonickel(II) complexes coordinated to novel 1-bromo-2,6-bis{[(λ^5^-phosphanylidene)imino]methyl}benzene NCN-pincer ligands |
| Authors of publication | Guillet, Gary L.; Pitts, Skyler L.; Sheriff, Kirkland W.; Rucker, Donna N.; Rogers, Aaryn L. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 10 |
| Pages of publication | 1381 - 1388 |
| a | 17.569 ± 0.009 Å |
| b | 11.612 ± 0.006 Å |
| c | 20.608 ± 0.01 Å |
| α | 90° |
| β | 91.521 ± 0.005° |
| γ | 90° |
| Cell volume | 4203 ± 4 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1077 |
| Residual factor for significantly intense reflections | 0.0607 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225385 (current) | 2019-11-08 | cif/ Updating files of 2021765, 2021766, 2021767, 2021768 Original log message: Adding full bibliography for 2021765--2021768.cif. |
2021768.cif 2021768.hkl |
| 218078 | 2019-09-08 | cif/ hkl/ Adding structures of 2021765, 2021766, 2021767, 2021768 via cif-deposit CGI script. |
2021768.cif 2021768.hkl |
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Users of the data should acknowledge the original authors of the
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