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Information card for entry 7211358
Preview
| Coordinates | 7211358.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N8 S2 |
|---|---|
| Calculated formula | C20 H22 N8 S2 |
| SMILES | c1cccc(n1)SCc1cn(CCCCn2cc(CSc3ccccn3)nn2)nn1 |
| Title of publication | Tuning the Zn(ii) coordination assembly by adjusting the spacers of 2-pyridylthiomethyl functionalized 1,2,3-triazoles |
| Authors of publication | Jiang, Lu; Wang, Zhe; Bai, Shi-Qiang; Hor, T. S. Andy |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 48 |
| Pages of publication | 10451 |
| a | 5.512 ± 0.002 Å |
| b | 25.524 ± 0.01 Å |
| c | 7.743 ± 0.003 Å |
| α | 90° |
| β | 109.287 ± 0.009° |
| γ | 90° |
| Cell volume | 1028.2 ± 0.7 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 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 all reflections | 0.076 |
| Residual factor for significantly intense reflections | 0.0536 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7211358.cif |
| 180444 | 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 7/21/13. |
7211358.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 {}' |
7211358.cif |
| 91444 | 2013-12-13 | cif/ Adding structures of 7211358, 7211359, 7211360, 7211361, 7211362, 7211363 via cif-deposit CGI script. |
7211358.cif |
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Users of the data should acknowledge the original authors of the
structural data.