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Information card for entry 1516385
Preview
| Coordinates | 1516385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H9 N O3 |
|---|---|
| Calculated formula | C14 H9 N O3 |
| SMILES | o1c2ccccc2c(=O)c(O)c1c1ncccc1 |
| Title of publication | Dual excited-state intramolecular proton transfer reaction in 3-hydroxy-2-(pyridin-2-yl)-4H-chromen-4-one. |
| Authors of publication | Chen, Chyi-Lin; Lin, Chun-Wei; Hsieh, Cheng-Chih; Lai, Chin-Hung; Lee, Gene-Hsiang; Wang, Chih-Chieh; Chou, Pi-Tai |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 1 |
| Pages of publication | 205 - 214 |
| a | 11.4213 ± 0.0003 Å |
| b | 12.9119 ± 0.0004 Å |
| c | 7.4058 ± 0.0002 Å |
| α | 90° |
| β | 99.8483 ± 0.0016° |
| γ | 90° |
| Cell volume | 1076.04 ± 0.05 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0822 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1322 |
| Weighted residual factors for all reflections included in the refinement | 0.1506 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| 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. |
1516385.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 {}' |
1516385.cif |
| 114827 | 2014-05-29 | cif/ Adding structures of 1516385 via cif-deposit CGI script. |
1516385.cif |
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Users of the data should acknowledge the original authors of the
structural data.