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Information card for entry 7216607
Preview
| Coordinates | 7216607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H26 N2 O6 |
|---|---|
| Calculated formula | C32 H26 N2 O6 |
| SMILES | c1cc(ccn1)c1ccncc1.c1c(C(=O)O)c(ccc1)COc1ccc(OCc2c(C(=O)O)cccc2)cc1 |
| 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 | 6.1009 ± 0.0007 Å |
| b | 8.0739 ± 0.0009 Å |
| c | 13.4904 ± 0.0015 Å |
| α | 83.523 ± 0.002° |
| β | 80.384 ± 0.001° |
| γ | 87.233 ± 0.002° |
| Cell volume | 650.7 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
7216607.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 {}' |
7216607.cif |
| 116870 | 2014-06-14 | cif/ Adding structures of 7216606, 7216607, 7216608 via cif-deposit CGI script. |
7216607.cif |
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Users of the data should acknowledge the original authors of the
structural data.