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Information card for entry 7709477
Preview
| Coordinates | 7709477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H26 Br2 N6 Ni O |
|---|---|
| Calculated formula | C28 H26 Br2 N6 Ni O |
| SMILES | [Br-].[Br-].[Ni]123[n]4c(CN5C=2N(c2c5cccc2)CN2C=3N(c3c2cccc3)Cc2[n]1cccc2)cccc4.OC |
| Title of publication | Stepwise synthesis and catalysis in C-S cross-coupling of pyridine-functionalized N-heterocyclic carbene nickel (II) complexes by mechanochemistry |
| Authors of publication | Cui, Xiaoxiao; Hao, Xiujia; Guo, Fang |
| Journal of publication | Dalton Transactions |
| Year of publication | 2022 |
| a | 9.1629 ± 0.0007 Å |
| b | 11.9336 ± 0.001 Å |
| c | 12.1402 ± 0.0009 Å |
| α | 91.507 ± 0.004° |
| β | 96.448 ± 0.004° |
| γ | 96.523 ± 0.004° |
| Cell volume | 1309.52 ± 0.18 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.117 |
| Residual factor for significantly intense reflections | 0.0685 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 272941 (current) | 2022-02-12 | cif/ Adding structures of 7709474, 7709475, 7709476, 7709477 via cif-deposit CGI script. |
7709477.cif |
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Users of the data should acknowledge the original authors of the
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