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Information card for entry 1565128
Preview
| Coordinates | 1565128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H48 Cu N3 O |
|---|---|
| Calculated formula | C40 H48 Cu N3 O |
| SMILES | [Cu]1(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[NH]=C(c1ccccc1)c1ccccc1.O1CCCC1 |
| Title of publication | Direct metal-carbon bonding in symmetric bis(C-H) agostic Nickel(I) complexes |
| Authors of publication | He, Weiying; Beattie, D. Dawson; Zhou, Hao; Bowes, Eric G.; Schafer, Laurel L.; Love, Jennifer; Kennepohl, Pierre |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 11.7832 ± 0.0011 Å |
| b | 12.9552 ± 0.0012 Å |
| c | 22.918 ± 0.002 Å |
| α | 90° |
| β | 94.78 ± 0.003° |
| γ | 90° |
| Cell volume | 3486.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0626 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1236 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270329 (current) | 2021-11-06 | cif/ Adding structures of 1565127, 1565128, 1565129, 1565130, 1565131, 1565132 via cif-deposit CGI script. |
1565128.cif |
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Users of the data should acknowledge the original authors of the
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