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Information card for entry 1546416
Preview
| Coordinates | 1546416.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H43 Br N2 Ni O2 |
|---|---|
| Calculated formula | C41 H43 Br N2 Ni O2 |
| SMILES | Br[Ni]1([N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1c3c2cccc3ccc1)c1c(C)cc(cc1C)C)c1c(OC)cccc1.O1CCCC1 |
| Title of publication | Evaluation of an external initiating Ni(ii) diimine catalyst for electron-deficient π-conjugated polymers |
| Authors of publication | Pollit, Adam A.; Obhi, Nimrat K.; Lough, Alan J.; Seferos, Dwight S. |
| Journal of publication | Polym. Chem. |
| Year of publication | 2017 |
| a | 10.2766 ± 0.0016 Å |
| b | 16.387 ± 0.003 Å |
| c | 21.498 ± 0.003 Å |
| α | 90° |
| β | 92.547 ± 0.005° |
| γ | 90° |
| Cell volume | 3616.7 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1391 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198198 (current) | 2017-06-28 | cif/ Adding structures of 1546416 via cif-deposit CGI script. |
1546416.cif |
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