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Information card for entry 1514082
Preview
| Coordinates | 1514082.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C63 H57 Cl3 N10 O6 |
|---|---|
| Calculated formula | C63 H57 Cl3 N10 O6 |
| SMILES | ClC(Cl)Cl.COc1ccc(cc1)/N=N/c1cc2Cc3cccc(c3OCc3nnn(c3)Cc3ccccc3)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)ccc4)OCc1nnn(c1)Cc1ccccc1)c3O)/N=N/c1ccc(cc1)OC |
| Title of publication | Triazole- and azo-coupled calix[4]arene as a highly sensitive chromogenic sensor for Ca2+ and Pb2+ ions |
| Authors of publication | Kai-Chi Chang; In-Hao Su; Gene-Hsiang Lee; Wen-Sheng Chung |
| Journal of publication | Tetrahedron Letters |
| Year of publication | 2007 |
| Journal volume | 48 |
| Journal issue | 41 |
| Pages of publication | 7274 - 7278 |
| a | 25.3068 ± 0.0011 Å |
| b | 10.567 ± 0.0004 Å |
| c | 21.5706 ± 0.0013 Å |
| α | 90° |
| β | 101.372 ± 0.003° |
| γ | 90° |
| Cell volume | 5655.1 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2174 |
| Residual factor for significantly intense reflections | 0.1076 |
| Weighted residual factors for significantly intense reflections | 0.2617 |
| Weighted residual factors for all reflections included in the refinement | 0.3089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
| 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. |
1514082.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 {}' |
1514082.cif |
| 108145 | 2014-03-27 | cif/ Adding structures of 1514082 via cif-deposit CGI script. |
1514082.cif |
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Users of the data should acknowledge the original authors of the
structural data.