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Information card for entry 4505385
Preview
| Coordinates | 4505385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C5 H5 N S |
|---|---|
| Calculated formula | C5 H5 N S |
| SMILES | S=c1cc[nH]cc1 |
| Title of publication | A New Polymorph of 4-Pyridinethione Containing a Helical Assembly Based on N−H···S Hydrogen Bonds |
| Authors of publication | Muthu, Sebastian; Vittal, Jagadese J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2004 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 1181 |
| a | 6.1082 ± 0.0004 Å |
| b | 19.6249 ± 0.0014 Å |
| c | 8.9246 ± 0.0006 Å |
| α | 90° |
| β | 90.184 ± 0.002° |
| γ | 90° |
| Cell volume | 1069.81 ± 0.13 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505385.cif |
| 179588 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/53. |
4505385.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 {}' |
4505385.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505385.cif |
| 51411 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505385, 4505386 via cif-deposit CGI script. |
4505385.cif |
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Users of the data should acknowledge the original authors of the
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