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Information card for entry 1505481
Preview
| Coordinates | 1505481.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C538 H402 K18 N34 O38 Yb6 |
|---|---|
| Calculated formula | C538 H402 K18 N34 O38 Yb6 |
| SMILES | [Yb]12345[O]6[K]([O]3c3c(c7c([O]2[K]([O]5c2c(c5c([O]4[K]([O]1c1c(c4c6ccc6ccccc46)c4ccccc4cc1)([n]1ccccc1)[n]1ccccc1)ccc1ccccc51)c1ccccc1cc2)[n]1ccccc1)ccc1ccccc71)c1ccccc1cc3)([n]1ccccc1)[n]1ccccc1.n1ccccc1.[Yb]12345[O]6[K]([O]3c3c(c7c([O]2[K]([O]5c2c(c5c([O]4[K]([O]1c1c(c4c6ccc6ccccc46)c4ccccc4cc1)([n]1ccccc1)[O]1CCCC1)ccc1ccccc51)c1ccccc1cc2)([n]1ccccc1)[n]1ccccc1)ccc1ccccc71)c1ccccc1cc3)([n]1ccccc1)[n]1ccccc1 |
| Title of publication | Impact of Na- and K-C pi-interactions on the structure and binding of M3(sol)n(BINOLate)3Ln catalysts. |
| Authors of publication | Wooten, Alfred J.; Carroll, Patrick J.; Walsh, Patrick J. |
| Journal of publication | Organic letters |
| Year of publication | 2007 |
| Journal volume | 9 |
| Journal issue | 17 |
| Pages of publication | 3359 - 3362 |
| a | 26.793 ± 0.003 Å |
| b | 26.793 ± 0.003 Å |
| c | 55.967 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 34794 ± 6 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 6 |
| Space group number | 145 |
| Hermann-Mauguin space group symbol | P 32 |
| Hall space group symbol | P 32 |
| Residual factor for all reflections | 0.0904 |
| Residual factor for significantly intense reflections | 0.074 |
| Weighted residual factors for significantly intense reflections | 0.1861 |
| Weighted residual factors for all reflections included in the refinement | 0.2001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505481.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505481.cif |
| 45657 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505481 via cif-deposit CGI script. |
1505481.cif |
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Users of the data should acknowledge the original authors of the
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