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Information card for entry 1516382
Preview
| Coordinates | 1516382.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H18 N2 |
|---|---|
| Calculated formula | C23 H18 N2 |
| SMILES | N(c1ccc2c(c1)CC/C2=C\c1ccccc1)c1ccc(cc1)C#N |
| Title of publication | Effect of ground-state twisting on the trans ‒> cis photoisomerization and TICT state formation of aminostilbenes. |
| Authors of publication | Yang, Jye-Shane; Lin, Cheng-Kai; Lahoti, Anand M.; Tseng, Chung-Kai; Liu, Yi-Hung; Lee, Gene-Hsiang; Peng, Shie-Ming |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 17 |
| Pages of publication | 4868 - 4877 |
| a | 7.589 ± 0.0005 Å |
| b | 19.3827 ± 0.0013 Å |
| c | 11.5468 ± 0.0008 Å |
| α | 90° |
| β | 94.827 ± 0.002° |
| γ | 90° |
| Cell volume | 1692.5 ± 0.2 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0884 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.124 |
| 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. |
1516382.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
1516382.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 {}' |
1516382.cif |
| 114824 | 2014-05-29 | cif/ Adding structures of 1516377, 1516378, 1516379, 1516380, 1516381, 1516382 via cif-deposit CGI script. |
1516382.cif |
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