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Information card for entry 7114958
Preview
| Coordinates | 7114958.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H16 O6 S4 |
|---|---|
| Calculated formula | C28 H16 O6 S4 |
| SMILES | S1c2c3OCC(=O)Oc4c1cccc4Sc1cccc4Sc5cccc(Sc3ccc2)c5OC(=O)COc14 |
| Title of publication | Unprecedented formation of lactone derivatives in thiacalix[4]arene series |
| Authors of publication | Lhoták, Pavel; Dudič, Miroslav; Stibor, Ivan; Petříčková, Hana; Sýkora, Jan; Hodačová, Jana |
| Journal of publication | Chemical Communications |
| Year of publication | 2001 |
| Journal issue | 8 |
| Pages of publication | 731 |
| a | 19.67 ± 0.008 Å |
| b | 9.503 ± 0.002 Å |
| c | 28.757 ± 0.003 Å |
| α | 90° |
| β | 103.223 ± 0.017° |
| γ | 90° |
| Cell volume | 5233 ± 2 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0735 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0669 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7114958.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7114958.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7114958.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 {}' |
7114958.cif |
| 118448 | 2014-06-30 | cif/ Adding structures of 7114958, 7114959 via cif-deposit CGI script. |
7114958.cif |
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Users of the data should acknowledge the original authors of the
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