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Information card for entry 7206092
Preview
| Coordinates | 7206092.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,1,6,6-tetraphenyl-2,4-hexadiyne-1,6-diol with 9-carbopropoxyanthracene |
|---|---|
| Formula | C66 H54 O6 |
| Calculated formula | C66 H54 O6 |
| SMILES | C(#CC(c1ccccc1)(O)c1ccccc1)C#CC(c1ccccc1)(O)c1ccccc1.O=C(OCCC)c1c2ccccc2cc2ccccc12.O=C(OCCC)c1c2ccccc2cc2ccccc12 |
| Title of publication | Photodimerization of anthracene derivatives in their neat solid state and in solid molecular compounds |
| Authors of publication | Zouev, I.; Cao, Den-Ke; Sreevidya, T. V.; Telzhensky, M.; Botoshansky, M.; Kaftory, M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 13 |
| Pages of publication | 4376 |
| a | 9.323 ± 0.002 Å |
| b | 10.17 ± 0.003 Å |
| c | 14.499 ± 0.003 Å |
| α | 109.54 ± 0.02° |
| β | 98.57 ± 0.03° |
| γ | 95.02 ± 0.03° |
| Cell volume | 1267.1 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0917 |
| Residual factor for significantly intense reflections | 0.0434 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.961 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180391 (current) | 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 7/20/60. |
7206092.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 {}' |
7206092.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206092.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206092.cif |
| 23520 | 2011-08-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206085, 7206086, 7206087, 7206088, 7206089, 7206090, 7206091, 7206092, 7206093 via cif-deposit CGI script. |
7206092.cif |
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Users of the data should acknowledge the original authors of the
structural data.