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Information card for entry 1514914
Preview
| Coordinates | 1514914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H23 N3 O4 |
|---|---|
| Calculated formula | C23 H23 N3 O4 |
| SMILES | O(c1ccc(C(C)(C)C)cc1)Cc1nnn(c1)c1cc2ccc(OC)cc2oc1=O |
| Title of publication | Design and synthesis of triazolyl coumarins as Hg2+ selective fluorescent chemosensors. |
| Authors of publication | Ho, I-Ting; Lai, Ting-Ling; Wu, Ren-Tsung; Tsai, Ming-Tsung; Wu, Chun-Ming; Lee, Gene-Hsiang; Chung, Wen-Sheng |
| Journal of publication | The Analyst |
| Year of publication | 2012 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 5770 - 5776 |
| a | 5.933 ± 0.003 Å |
| b | 11.085 ± 0.006 Å |
| c | 15.588 ± 0.008 Å |
| α | 93.5 ± 0.02° |
| β | 92.85 ± 0.02° |
| γ | 93.01 ± 0.02° |
| Cell volume | 1020.4 ± 0.9 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1373 |
| Residual factor for significantly intense reflections | 0.0763 |
| Weighted residual factors for significantly intense reflections | 0.2076 |
| Weighted residual factors for all reflections included in the refinement | 0.2611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| 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. |
1514914.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 {}' |
1514914.cif |
| 110778 | 2014-04-20 | cif/ Adding structures of 1514914, 1514915 via cif-deposit CGI script. |
1514914.cif |
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Users of the data should acknowledge the original authors of the
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