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Information card for entry 7213504
Preview
| Coordinates | 7213504.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-Cyano-5-dimethylamino-3-(2-isopropylphenyl)-5-methylthiopenta-2,4-dienenitrile |
|---|---|
| Formula | C18 H21 N3 S |
| Calculated formula | C18 H21 N3 S |
| SMILES | S(C(/N(C)C)=C\C(=C(C#N)C#N)c1c(cccc1)C(C)C)C |
| Title of publication | NMR studies on the axial chirality of ortho-substituted push‒pull phenyl butadienesSpectroscopic investigations on butadiene derivatives, Part 10. For Part 9, see ref. 1. |
| Authors of publication | Manfred Michalik; Thomas Freier; Helmut Reinkeb; Klaus Peseke |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2002 |
| Journal issue | 1 |
| Pages of publication | 114 - 119 |
| a | 8.842 ± 0.001 Å |
| b | 11.368 ± 0.001 Å |
| c | 17.832 ± 0.003 Å |
| α | 90° |
| β | 96.24 ± 0.01° |
| γ | 90° |
| Cell volume | 1781.8 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0518 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1257 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180466 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35. |
7213504.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
7213504.cif |
| 96325 | 2014-01-29 | cif/ Adding structures of 7213503, 7213504, 7213505 via cif-deposit CGI script. |
7213504.cif |
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Users of the data should acknowledge the original authors of the
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