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Information card for entry 4106678
Preview
| Coordinates | 4106678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H49 N2 Na O3 Zn |
|---|---|
| Calculated formula | C24 H49 N2 Na O3 Zn |
| SMILES | C(C)(C)(C)[Zn]1[N](=CC=[N]1C(C)C)C(C)C.[O]1(CCCC1)[Na]([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of A Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for Alkali Metal-Zinc Synergistic Effects |
| Authors of publication | Ross Campbell; Daniel Cannon; Pablo García-Álvarez; Alan R. Kennedy; Robert E. Mulvey; Stuart D. Robertson; Jörg Saßmannshausen; Tell Tuttle |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2011 |
| Journal volume | 133 |
| Pages of publication | 13706 - 13717 |
| a | 9.6661 ± 0.0003 Å |
| b | 9.8248 ± 0.0005 Å |
| c | 15.2836 ± 0.0007 Å |
| α | 81.497 ± 0.004° |
| β | 88.765 ± 0.003° |
| γ | 84.978 ± 0.003° |
| Cell volume | 1429.93 ± 0.11 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1663 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178812 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/66. |
4106678.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4106678.cif |
| 53483 | 2012-04-20 | cif/ Adding structures of 4106678 via cif-deposit CGI script. |
4106678.cif |
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Users of the data should acknowledge the original authors of the
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