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Information card for entry 4110671
Preview
| Coordinates | 4110671.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H108 O2 Si4 Y4 |
|---|---|
| Calculated formula | C60 H108 O2 Si4 Y4 |
| SMILES | [Y]1234567([H][Y]89%10%11%12%13%14([H]%15[Y]%16%17%18%19%20([H]1)([H][Y]%151%21%22%23([H]8)([H]%14%20)([O]8CCCC8)[c]8([Si](C)(C)C)[c]1([c]%21([c]%22([c]%238C)C)C)C)([O]29C3)[c]1([Si](C)(C)C)[c]%18([c]%19([c]%16([c]%171C)C)C)C)[c]1([Si](C)(C)C)[c]%10([c]%11([c]%12([c]%131C)C)C)C)[c]1([Si](C)(C)C)[c]4([c]5([c]6([c]71C)C)C)C.Cc1ccccc1 |
| Title of publication | Hydrogenation of Carbon Monoxide by Tetranuclear Rare Earth Metal Polyhydrido Complexes. Selective Formation of Ethylene and Isolation of Well-Defined Polyoxo Rare Earth Metal Clusters |
| Authors of publication | Takanori Shima; Zhaomin Hou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 8124 - 8125 |
| a | 13.2965 ± 0.0006 Å |
| b | 27.6752 ± 0.0014 Å |
| c | 19.0564 ± 0.0009 Å |
| α | 90° |
| β | 103.359 ± 0.001° |
| γ | 90° |
| Cell volume | 6822.7 ± 0.6 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0879 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0557 |
| Weighted residual factors for all reflections included in the refinement | 0.0614 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.777 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178877 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/06. |
4110671.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110671.cif |
| 59488 | 2012-06-12 | cif/ Adding structures of 4110671 via cif-deposit CGI script. |
4110671.cif |
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Users of the data should acknowledge the original authors of the
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