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Information card for entry 7220571
Preview
| Coordinates | 7220571.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H18 N2 S2 |
|---|---|
| Calculated formula | C11 H18 N2 S2 |
| SMILES | [S-]C(=S)Cc1n(cc[n+]1C(C)C)C(C)C |
| Title of publication | CO2, COS and CS2 Adducts of N-Heterocyclic Olefin and Their Application as Organocatalysts for Carbon Dioxide Fixation |
| Authors of publication | Wang, Yan-Bo; Sun, Dong-Sheng; Zhou, Hui; Zhang, Wen-Zhen; Lu, Xiao-Bing |
| Journal of publication | Green Chem. |
| Year of publication | 2015 |
| a | 7.9953 ± 0.0012 Å |
| b | 15.115 ± 0.002 Å |
| c | 11.4875 ± 0.0017 Å |
| α | 90° |
| β | 107.186 ± 0.005° |
| γ | 90° |
| Cell volume | 1326.3 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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. |
7220571.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220571.cif |
| 137468 | 2015-05-28 | cif/ Adding structures of 7220569, 7220570, 7220571, 7220572 via cif-deposit CGI script. |
7220571.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.