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Information card for entry 7216938
Preview
| Coordinates | 7216938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C40 H44 O10 S4 |
|---|---|
| Calculated formula | C40 H44 O10 S4 |
| SMILES | S1c2c3OCCOCCOCCOCCOc4c5Sc6c(OCCOCCOCCOCCOc7c(Sc4ccc5)cccc7Sc3ccc2)c1ccc6 |
| Title of publication | Experimental and theoretical study of the first thiacalixcrowns and their alkali metal ion complexes |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2001 |
| Journal issue | 10 |
| Pages of publication | 1920 |
| a | 15.6139 ± 0.0006 Å |
| b | 16.7784 ± 0.0008 Å |
| c | 29.5847 ± 0.0011 Å |
| α | 90° |
| β | 91.689 ± 0.002° |
| γ | 90° |
| Cell volume | 7747.1 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0897 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1442 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180500 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69. |
7216938.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 {}' |
7216938.cif |
| 118569 | 2014-06-30 | cif/ Adding structures of 7216938, 7216939 via cif-deposit CGI script. |
7216938.cif |
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Users of the data should acknowledge the original authors of the
structural data.