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Information card for entry 4083047
Preview
| Coordinates | 4083047.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H125 N5 Th3 |
|---|---|
| Calculated formula | C87 H125 N5 Th3 |
| SMILES | [Th]123456789%10%11%12%13%14([N]#C[Th]%15%16%17%18%19%20%21%22%23%24%25%26%27%28([CH]%29=[CH]%15[CH]%16=[CH]%17[CH]%18=[CH]%19[CH]%20=[CH]%21%29)[CH]%15=[CH]%22[CH]%23=[CH]%24[CH]%25=[CH]%26[CH]%27=[CH]%28%15)([N]#C[Th]%15%16%17%18%19%20%21%22%23%24%25%26%27%28([CH]%29=[CH]%21[CH]%20=[CH]%19[CH]%18=[CH]%17[CH]%16=[CH]%15%29)[CH]%15=[CH]%22[CH]%23=[CH]%24[CH]%25=[CH]%26[CH]%27=[CH]%28%15)([CH]%15=[CH]7[CH]6=[CH]5[CH]4=[CH]3[CH]2=[CH]1%15)[CH]1=[CH]%14[CH]%13=[CH]%12[CH]%11=[CH]%10[CH]9=[CH]81.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.n1ccccc1 |
| Title of publication | Structural Diversity in Cyanido Thorocene Complexes |
| Authors of publication | Hervé, Alexandre; Thuéry, Pierre; Ephritikhine, Michel; Berthet, Jean-Claude |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 8 |
| Pages of publication | 2088 |
| a | 12.2097 ± 0.0004 Å |
| b | 12.4122 ± 0.0005 Å |
| c | 26.791 ± 0.0012 Å |
| α | 97.045 ± 0.002° |
| β | 92.42 ± 0.003° |
| γ | 96.205 ± 0.002° |
| Cell volume | 3999.6 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0555 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178719 (current) | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/30. |
4083047.cif |
| 112798 | 2014-05-04 | cif/ Updating files of 4083046, 4083047, 4083048, 4083049, 4083050 Original log message: Adding full bibliography for 4083046--4083050.cif. |
4083047.cif |
| 109609 | 2014-04-17 | cif/ Adding structures of 4083046, 4083047, 4083048, 4083049, 4083050 via cif-deposit CGI script. |
4083047.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.