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Information card for entry 7034547
Preview
| Coordinates | 7034547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C67 H70 N2 Th |
|---|---|
| Calculated formula | C67 H70 N2 Th |
| SMILES | [c]12([c]3([c]4([c]5([c]1(C)[Th]16789%102345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)C(=C(C(=C(c1ccccc1)N%10[N]9=C1c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C.C1CCCCC1 |
| Title of publication | A thorium metallacyclopentadiene complex: a combined experimental and computational study. |
| Authors of publication | Fang, Bo; Hou, Guohua; Zi, Guofu; Fang, De-Cai; Walter, Marc D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2015 |
| Journal volume | 44 |
| Journal issue | 17 |
| Pages of publication | 7927 - 7934 |
| a | 11.359 ± 0.003 Å |
| b | 11.964 ± 0.003 Å |
| c | 20.965 ± 0.005 Å |
| α | 102.212 ± 0.003° |
| β | 100.717 ± 0.004° |
| γ | 91.28 ± 0.004° |
| Cell volume | 2730.4 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0362 |
| Residual factor for significantly intense reflections | 0.0308 |
| Weighted residual factors for significantly intense reflections | 0.0695 |
| Weighted residual factors for all reflections included in the refinement | 0.0716 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180051 (current) | 2016-03-25 | cif/7/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/03/45. |
7034547.cif |
| 138743 | 2015-06-07 | cif/ Updating files of 7034546, 7034547, 7034548, 7034549 Original log message: Adding full bibliography for 7034546--7034549.cif. |
7034547.cif |
| 134311 | 2015-03-24 | cif/ Adding structures of 7034546, 7034547, 7034548, 7034549 via cif-deposit CGI script. |
7034547.cif |
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Users of the data should acknowledge the original authors of the
structural data.