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Information card for entry 7709475
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| Coordinates | 7709475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H26 Br2 N6 Ni O2 |
|---|---|
| Calculated formula | C27 H26 Br2 N6 Ni O2 |
| SMILES | [Br-].[Ni]123[n]4ccccc4CN4c5c(N(C=34)CN3C=2N(c2c3cccc2)Cc2[n]1cccc2)cccc5.[Br-].O.O |
| 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 | 8.0554 ± 0.0008 Å |
| b | 11.9275 ± 0.0012 Å |
| c | 14.1463 ± 0.0013 Å |
| α | 91.319 ± 0.004° |
| β | 95.998 ± 0.004° |
| γ | 102.033 ± 0.004° |
| Cell volume | 1320.6 ± 0.2 Å3 |
| Cell temperature | 273.15 K |
| Ambient diffraction temperature | 273.15 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 | 0.0835 |
| Residual factor for significantly intense reflections | 0.0653 |
| Weighted residual factors for significantly intense reflections | 0.1627 |
| Weighted residual factors for all reflections included in the refinement | 0.1692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.192 |
| 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. |
7709475.cif |
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Users of the data should acknowledge the original authors of the
structural data.