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Information card for entry 1516590
Preview
| Coordinates | 1516590.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H87 N3 Th |
|---|---|
| Calculated formula | C54 H87 N3 Th |
| SMILES | [c]12([c]3([cH]4[c]5([cH]1[Th]167892345([c]2([c]1([cH]6[c]7([cH]82)C(C)(C)C)C(C)(C)C)C(C)(C)C)N(c1ccc(C)cc1)C(=NC1CCCCC1)N9C1CCCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C |
| Title of publication | Si‒H addition followed by C‒H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study |
| Authors of publication | Ren, Wenshan; Zhou, Enwei; Fang, Bo; Zi, Guofu; Fang, De-Cai; Walter, Marc D. |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 8 |
| Pages of publication | 3165 |
| a | 10.436 ± 0.002 Å |
| b | 15.509 ± 0.003 Å |
| c | 20.314 ± 0.004 Å |
| α | 92.787 ± 0.003° |
| β | 92.25 ± 0.003° |
| γ | 109.072 ± 0.003° |
| Cell volume | 3098.4 ± 1 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.0776 |
| Weighted residual factors for significantly intense reflections | 0.2236 |
| Weighted residual factors for all reflections included in the refinement | 0.2304 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1516590.cif |
| 119390 | 2014-07-07 | cif/ Updating files of 1516588, 1516589, 1516590 Original log message: Adding full bibliography for 1516588--1516590.cif. |
1516590.cif |
| 116344 | 2014-06-10 | cif/ Adding structures of 1516588, 1516589, 1516590 via cif-deposit CGI script. |
1516590.cif |
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Users of the data should acknowledge the original authors of the
structural data.