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Information card for entry 1550404
Preview
| Coordinates | 1550404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C38.5 H57 Al N2 |
|---|---|
| Calculated formula | C38.5 H57 Al N2 |
| SMILES | [Al]12([N](=C(C=C(N1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)[CH2]=[CH]2CCCC.Cc1ccccc1 |
| 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 | 19.4468 ± 0.0012 Å |
| b | 18.4781 ± 0.0007 Å |
| c | 20.5105 ± 0.0013 Å |
| α | 90° |
| β | 102.346 ± 0.007° |
| γ | 90° |
| Cell volume | 7199.8 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1114 |
| Residual factor for significantly intense reflections | 0.0752 |
| Weighted residual factors for significantly intense reflections | 0.1808 |
| Weighted residual factors for all reflections included in the refinement | 0.2093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1550404.cif |
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Users of the data should acknowledge the original authors of the
structural data.