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Information card for entry 4026586
Preview
| Coordinates | 4026586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3,4-bis(4-methoxyphenyl)-2-(o-tolyl)-5-(p-tolyl)-thiophen |
|---|---|
| Formula | C32 H28 O2 S |
| Calculated formula | C32 H28 O2 S |
| SMILES | s1c(c(c(c1c1ccc(cc1)C)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccccc1C |
| Title of publication | Selective Mono- to Perarylations of Tetrabromothiophene by a Cyclobutene-1,2-diylbisimidazolium Preligand |
| Authors of publication | Alireza Rahimi; Jan C. Namyslo; Martin H. H. Drafz; Julian Halm; Eike Hübner; Martin Nieger; Nicola Rautzenberg; Andreas Schmidt |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7316 - 7325 |
| a | 11.985 ± 0.001 Å |
| b | 9.94 ± 0.001 Å |
| c | 21.337 ± 0.002 Å |
| α | 90° |
| β | 97.1 ± 0.01° |
| γ | 90° |
| Cell volume | 2522.4 ± 0.4 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0686 |
| Residual factor for significantly intense reflections | 0.0468 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.1086 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4026586.cif |
| 178444 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65. |
4026586.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 {}' |
4026586.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026586.cif |
| 39688 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026586 via cif-deposit CGI script. |
4026586.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.