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Information card for entry 1512133
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| Coordinates | 1512133.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Coumarin 522B |
|---|---|
| Chemical name | 6,8,8,9-tetramethyl-4-(trifluoromethyl)-6,7,8,9-tetrahydro-2H-pyrano[3,2-g]quinolin-2-one |
| Formula | C17 H18 F3 N O2 |
| Calculated formula | C17 H18 F3 N O2 |
| Title of publication | Molecular Origins of Optoelectronic Properties in Coumarins 343, 314T, 445, and 522B |
| Authors of publication | Liu, Xiaogang; Cole, Jacqueline M.; Waddell, Paul G.; Lin, Tze-Chia; McKechnie, Scott |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2013 |
| Journal volume | 117 |
| Journal issue | 27 |
| Pages of publication | 14130 |
| a | 12.365 ± 0.006 Å |
| b | 7.358 ± 0.003 Å |
| c | 16.939 ± 0.008 Å |
| α | 90° |
| β | 95.378 ± 0.006° |
| γ | 90° |
| Cell volume | 1534.4 ± 1.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 11 |
| Hermann-Mauguin space group symbol | P 1 21/m 1 |
| Hall space group symbol | -P 2yb |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.054 |
| Weighted residual factors for significantly intense reflections | 0.1513 |
| Weighted residual factors for all reflections included in the refinement | 0.1535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1512133.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 {}' |
1512133.cif |
| 87840 | 2013-08-27 | cif/ Adding structures of 1512130, 1512131, 1512132, 1512133 via cif-deposit CGI script. |
1512133.cif |
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Users of the data should acknowledge the original authors of the
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