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Information card for entry 1550593
Preview
| Coordinates | 1550593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C49 H54 N5 Ni |
|---|---|
| Calculated formula | C49 H54 N5 Ni |
| SMILES | [Ni]1([n]2ccccc2c2[n]1cccc2)(N(c1ccccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C |
| Title of publication | Ni(I)-Ni(III) Cycle in Buchwald-Hartwig Amination of Aryl Bromide Mediated by NHC-ligated Ni(I) Complexes |
| Authors of publication | Inatomi, Takahiro; Fukahori, Yukino; Yamada, Yuji; Ishikawa, Ryuta; Kanegawa, Shinji; Koga, Yuji; Matsubara, Kouki |
| Journal of publication | Catalysis Science & Technology |
| Year of publication | 2019 |
| a | 11.812 ± 0.003 Å |
| b | 21.544 ± 0.004 Å |
| c | 16.48 ± 0.004 Å |
| α | 90° |
| β | 91.636 ± 0.004° |
| γ | 90° |
| Cell volume | 4192.1 ± 1.7 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for all reflections included in the refinement | 0.1458 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213625 (current) | 2019-02-14 | cif/ Adding structures of 1550589, 1550590, 1550591, 1550592, 1550593, 1550594, 1550595 via cif-deposit CGI script. |
1550593.cif |
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Users of the data should acknowledge the original authors of the
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