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Information card for entry 4064067
Preview
| Coordinates | 4064067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C62 H56 Al2 O3 |
|---|---|
| Calculated formula | C62 H56 Al2 O3 |
| SMILES | [Al]1([O](c2c(cccc2c2ccccc2)c2ccccc2)[Al](Oc2c(cccc2c2ccccc2)c2ccccc2)(CC)[C]1=CCC)(Oc1c(cccc1c1ccccc1)c1ccccc1)CC |
| Title of publication | Revisiting the Aufbau Reaction with Acetylene: Further Insights from Experiment and Theory |
| Authors of publication | Karpiniec, Samuel S.; McGuinness, David S.; Gardiner, Michael G.; Yates, Brian F.; Patel, Jim |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 6 |
| Pages of publication | 1569 |
| a | 9.961 ± 0.003 Å |
| b | 11.907 ± 0.003 Å |
| c | 20.919 ± 0.005 Å |
| α | 78.717 ± 0.003° |
| β | 88.993 ± 0.011° |
| γ | 81.797 ± 0.016° |
| Cell volume | 2408.1 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0823 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1738 |
| Weighted residual factors for all reflections included in the refinement | 0.1853 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.775 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178502 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/40. |
4064067.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064067.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064067.cif |
| 32773 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064066, 4064067 via cif-deposit CGI script. |
4064067.cif |
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Users of the data should acknowledge the original authors of the
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