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Information card for entry 7111188
Preview
| Coordinates | 7111188.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,3,5-tris(4-hydroxyphenyl)benzene |
|---|---|
| Chemical name | 1,3,5-tris(4-hydroxyphenyl)benzene |
| Formula | C24 H18 O3 |
| Calculated formula | C24 H18 O3 |
| SMILES | c1c(cc(cc1c1ccc(cc1)O)c1ccc(cc1)O)c1ccc(cc1)O |
| Title of publication | Unusually long cooperative chain of seven hydrogen bonds. An alternative packing type for symmetrical phenols |
| Authors of publication | Thallapally, Praveen K.; Katz, Amy K.; Carrell, H. L.; Desiraju, Gautam R. |
| Journal of publication | Chemical Communications |
| Year of publication | 2002 |
| Journal issue | 4 |
| Pages of publication | 344 |
| a | 28.922 ± 0.002 Å |
| b | 7.535 ± 0.003 Å |
| c | 33.815 ± 0.007 Å |
| α | 90 ± 0.03° |
| β | 105.65 ± 0.03° |
| γ | 90 ± 0.03° |
| Cell volume | 7096 ± 3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0787 |
| Residual factor for significantly intense reflections | 0.0521 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1456 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288183 (current) | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
7111188.cif |
| 180225 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/11. |
7111188.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 {}' |
7111188.cif |
| 96337 | 2014-01-29 | cif/ Adding structures of 7111188, 7111189 via cif-deposit CGI script. |
7111188.cif |
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