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Information card for entry 4120267
Preview
| Coordinates | 4120267.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H26 N2 O2 |
|---|---|
| Calculated formula | C19 H26 N2 O2 |
| SMILES | n1(c([n+](c2c(cccc2C(C)C)C(C)C)cc1)C(=O)[O-])C(C)C |
| Title of publication | Fast CO2 Sequestration, Activation, and Catalytic Transformation Using N-Heterocyclic Olefins |
| Authors of publication | Yan-Bo Wang; Yi-Ming Wang; Wen-Zhen Zhang; Xiao-Bing Lu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 11996 - 12003 |
| a | 17.382 ± 0.002 Å |
| b | 7.0482 ± 0.0009 Å |
| c | 30.384 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3722.4 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0754 |
| Residual factor for significantly intense reflections | 0.0517 |
| Weighted residual factors for significantly intense reflections | 0.1272 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
4120267.cif |
| 178979 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/02. |
4120267.cif |
| 105927 | 2014-03-14 | cif/ Adding structures of 4120267 via cif-deposit CGI script. |
4120267.cif |
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Users of the data should acknowledge the original authors of the
structural data.