Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7216939
Preview
| Coordinates | 7216939.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H52 O12 S4 |
|---|---|
| Calculated formula | C44 H52 O12 S4 |
| SMILES | S1c2c3OCCOCCOCCOCCOCCOc4c5Sc6c(OCCOCCOCCOCCOCCOc7c(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 | 14.798 ± 0.002 Å |
| b | 14.798 ± 0.002 Å |
| c | 40.113 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8784 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.2036 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.1786 |
| Weighted residual factors for all reflections included in the refinement | 0.2326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| 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. |
7216939.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 {}' |
7216939.cif |
| 118569 | 2014-06-30 | cif/ Adding structures of 7216938, 7216939 via cif-deposit CGI script. |
7216939.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.