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Information card for entry 1516589
Preview
| Coordinates | 1516589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C53 H75 N Si Th |
|---|---|
| Calculated formula | C53 H75 N Si Th |
| 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 | 16.578 ± 0.003 Å |
| b | 16.572 ± 0.003 Å |
| c | 17.515 ± 0.003 Å |
| α | 90° |
| β | 97.936 ± 0.003° |
| γ | 90° |
| Cell volume | 4765.8 ± 1.5 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1463 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
1516589.cif |
| 131188 | 2015-02-05 | cif/1/51/ (antanas@tasmanijos-velnias) Fixing misaligned lines in '_geom_bond' loop in CIF 1516589. |
1516589.cif |
| 129536 | 2015-01-12 | cif/1/51/65/ (saulius@koala.ibt.lt) Fixing incorrect data in 1516589 detected by validation of the file against the IUCr core dictionary ('?' value of the _geom_bond_publ_flag data item was "glued" with the subsequent atom site label); removing spurious semicolons from the '_exptl_special_details' data name and value. |
1516589.cif |
| 119390 | 2014-07-07 | cif/ Updating files of 1516588, 1516589, 1516590 Original log message: Adding full bibliography for 1516588--1516590.cif. |
1516589.cif |
| 116344 | 2014-06-10 | cif/ Adding structures of 1516588, 1516589, 1516590 via cif-deposit CGI script. |
1516589.cif |
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Users of the data should acknowledge the original authors of the
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