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Information card for entry 7205589
Preview
| Coordinates | 7205589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H22 N2 O4 |
|---|---|
| Calculated formula | C20 H22 N2 O4 |
| SMILES | C(=O)([O-])c1ccc(cc1)/C=C/c1ccc(C(=O)[O-])cc1.C1[NH2+]CC[NH2+]C1 |
| Title of publication | Crystal engineering studies on the salts of trans-4,4′-stilbenedicarboxylic acid in the context of solid state [2 + 2] cycloaddition reaction |
| Authors of publication | Kole, Goutam Kumar; Tan, Geok Kheng; Vittal, Jagadese J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3138 |
| a | 12.5672 ± 0.0016 Å |
| b | 8.3029 ± 0.001 Å |
| c | 8.2837 ± 0.0011 Å |
| α | 90° |
| β | 94.708 ± 0.003° |
| γ | 90° |
| Cell volume | 861.44 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1244 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205589.cif |
| 180386 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/55. |
7205589.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 {}' |
7205589.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205589.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205589.cif |
| 20967 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205583, 7205584, 7205585, 7205586, 7205587, 7205588, 7205589 via cif-deposit CGI script. |
7205589.cif |
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Users of the data should acknowledge the original authors of the
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