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Information card for entry 4504915
Preview
| Coordinates | 4504915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-amino-5-picolinium 2,5-thiophenedicarboxylate 2,5-thiophenedicarboxylic acid |
|---|---|
| Chemical name | 2-amino-5-picolinium 2,5-thiophenedicarboxylate 2,5-thiophenedicarboxylic acid |
| Formula | C24 H24 N4 O8 S2 |
| Calculated formula | C24 H24 N4 O8 S2 |
| SMILES | c1(ccc(c[nH+]1)C)N.c1(ccc(s1)C(=O)O)C(=O)O.c1(C(=O)[O-])sc(cc1)C(=O)[O-].c1(ccc(c[nH+]1)C)N |
| Title of publication | The 2-Aminopyridinium-carboxylate Supramolecular Heterosynthon: A Robust Motif for Generation of Multiple-Component Crystals |
| Authors of publication | Bis, Joanna A.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2005 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1169 |
| a | 14.7349 ± 0.001 Å |
| b | 18.7523 ± 0.0012 Å |
| c | 9.074 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2507.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0372 |
| Residual factor for significantly intense reflections | 0.0339 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198633 (current) | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
4504915.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4504915.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 {}' |
4504915.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4504915.cif |
| 50041 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4504915 via cif-deposit CGI script. |
4504915.cif |
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