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Information card for entry 7216606
Preview
| Coordinates | 7216606.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H18 O6 |
|---|---|
| Calculated formula | C22 H18 O6 |
| SMILES | O=C(O)c1ccccc1COc1ccccc1OCc1ccccc1C(=O)O |
| Title of publication | Solid-state self-assembly of 1,4-bis(2-carboxybenzyloxy)benzene in the presence and absence of aromatic amines |
| Authors of publication | Liu, Rong; Valiyaveettil, Suresh; Mok, Kum-Fun; Vittal, Jagadese J.; Hoong, Angelia Kar Min |
| Journal of publication | CrystEngComm |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 95 |
| Pages of publication | 574 |
| a | 15.1936 ± 0.0002 Å |
| b | 7.2404 ± 0.0001 Å |
| c | 17.3198 ± 0.0001 Å |
| α | 90° |
| β | 96.105 ± 0.001° |
| γ | 90° |
| Cell volume | 1894.51 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0625 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180497 (current) | 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 7/21/66. |
7216606.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 {}' |
7216606.cif |
| 116870 | 2014-06-14 | cif/ Adding structures of 7216606, 7216607, 7216608 via cif-deposit CGI script. |
7216606.cif |
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Users of the data should acknowledge the original authors of the
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