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Information card for entry 1513093
Preview
| Coordinates | 1513093.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H39 Cl3 N3 O2 Sc |
|---|---|
| Calculated formula | C31 H39 Cl3 N3 O2 Sc |
| SMILES | [Sc]12(Cl)(Cl)(Cl)[n]3c(C4OC[C@@H]([N]1=4)C(C)C)cccc3C1OC[C@@H]([N]2=1)C(C)C.c1(ccccc1)C.c1ccccc1C |
| Title of publication | Remarkable Stereochemistry Control in the Polymerization of α-Olefins Using a Simple Scandium Catalyst System |
| Authors of publication | Pan, Yu; Xu, Tieqi; Fu, Song; Yang, Guan-Wen; Lu, Xiao-Bing |
| Journal of publication | Macromolecules |
| Year of publication | 2013 |
| Journal volume | 46 |
| Journal issue | 22 |
| Pages of publication | 8790 |
| a | 12.577 ± 0.005 Å |
| b | 16.012 ± 0.006 Å |
| c | 16.519 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3327 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1332 |
| Residual factor for significantly intense reflections | 0.0832 |
| Weighted residual factors for significantly intense reflections | 0.2243 |
| Weighted residual factors for all reflections included in the refinement | 0.2648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1513093.cif |
| 176729 | 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. |
1513093.cif |
| 91688 | 2013-12-13 | cif/ Adding structures of 1513093, 1513094 via cif-deposit CGI script. |
1513093.cif |
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Users of the data should acknowledge the original authors of the
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