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Information card for entry 4103658
Preview
| Coordinates | 4103658.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H42 N2 Yb |
|---|---|
| Calculated formula | C34 H41.5 N2 Yb |
| SMILES | [Yb]123456789([n]%10c(cccc%10c%10[n]1c(ccc%10)C)C)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C |
| Title of publication | Intermediate-Valence Tautomerism in Decamethylytterbocene Complexes of Methyl-Substituted Bipyridines |
| Authors of publication | Corwin H. Booth; Daniel Kazhdan; Evan L. Werkema; Marc D. Walter; Wayne W. Lukens; Eric D. Bauer; Yung-Jin Hu; Laurent Maron; Odile Eisenstein; Martin Head-Gordon; Richard A. Andersen |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 17537 - 17549 |
| a | 23.847 ± 0.002 Å |
| b | 15.177 ± 0.0015 Å |
| c | 31.291 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11325 ± 1.8 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.118 |
| Residual factor for significantly intense reflections | 0.0507 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.98 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178782 (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 4/10/36. |
4103658.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103658.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103658.cif |
| 26691 | 2011-09-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103658 via cif-deposit CGI script. |
4103658.cif |
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Users of the data should acknowledge the original authors of the
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