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Information card for entry 1568432
Preview
| Coordinates | 1568432.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H80 Al Cu N4 Si2 |
|---|---|
| Calculated formula | C47 H80 Al Cu N4 Si2 |
| SMILES | [Cu]123([H][Al]41(N([Si](C)(C)CC[Si](N4c1c(cccc1C(C)C)C(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)[C]2#[C]3C(C)(C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C |
| Title of publication | Structural snapshots of an Al-Cu bond-mediated transformation of terminal acetylenes. |
| Authors of publication | Liu, Han-Ying; Neale, Samuel E.; Hill, Michael S.; Mahon, Mary F.; McMullin, Claire L. |
| Journal of publication | Chemical science |
| Year of publication | 2023 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2866 - 2876 |
| a | 16.2074 ± 0.0003 Å |
| b | 12.7848 ± 0.0002 Å |
| c | 24.4265 ± 0.0005 Å |
| α | 90° |
| β | 100.576 ± 0.002° |
| γ | 90° |
| Cell volume | 4975.39 ± 0.16 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0928 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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 |
|---|---|---|---|
| 301209 (current) | 2025-07-10 | cif/1: Fixing Z values and formulae |
1568432.cif |
| 282290 | 2023-04-04 | cif/ Updating files of 1568428, 1568429, 1568430, 1568431, 1568432, 1568433, 1568434, 1568435, 1568436, 1568437, 1568438 Original log message: Adding full bibliography for 1568428--1568438.cif. |
1568432.cif |
| 280959 | 2023-02-20 | cif/ Adding structures of 1568428, 1568429, 1568430, 1568431, 1568432, 1568433, 1568434, 1568435, 1568436, 1568437, 1568438 via cif-deposit CGI script. |
1568432.cif |
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Users of the data should acknowledge the original authors of the
structural data.