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Information card for entry 1550405
Preview
| Coordinates | 1550405.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C39 H53 Al N2 O |
|---|---|
| Calculated formula | C39 H53 Al N2 O |
| SMILES | [Al]12([N](=C(C=C(N1c1c(C(C)C)cccc1C(C)C)C)C)c1c(C(C)C)cccc1C(C)C)[CH2]=[CH]2Cc1ccc(OC)cc1 |
| Title of publication | Reversible Alkene Binding and Allylic C‒H Activation with an Aluminium(I) Complex |
| Authors of publication | Bakewell, Clare; White, Andrew J. P.; Crimmin, Mark Richard |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 12.3296 ± 0.0004 Å |
| b | 16.8397 ± 0.0005 Å |
| c | 17.7035 ± 0.0006 Å |
| α | 90° |
| β | 106.384 ± 0.004° |
| γ | 90° |
| Cell volume | 3526.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 0.14 K |
| Ambient diffraction temperature | 173 ± 0.14 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 | 0.092 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1515 |
| Weighted residual factors for all reflections included in the refinement | 0.1647 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212908 (current) | 2019-01-11 | cif/ Adding structures of 1550403, 1550404, 1550405, 1550406, 1550407, 1550408 via cif-deposit CGI script. |
1550405.cif |
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Users of the data should acknowledge the original authors of the
structural data.