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Information card for entry 7205007
Preview
| Coordinates | 7205007.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Chemical name | trans-9,10-dihydroxy-9,10-bis(p-tert-butylphenyl)-9,10-dihydroanthracene. 2(N,N-dimethylformamide). 2(dimethyl sulfoxide) clathrate |
| Formula | C44 H62 N2 O6 S2 |
| Calculated formula | C44 H54 N2 O6 S2 |
| Title of publication | Inclusion compounds with mixed guests: controlled stoichiometries and kinetics of enclathration |
| Authors of publication | Barbour, Leonard J.; Caira, Mino R.; le Roex, Tanya; Nassimbeni, Luigi R. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2002 |
| Journal issue | 12 |
| Pages of publication | 1973 |
| a | 9.1425 ± 0.0003 Å |
| b | 9.173 ± 0.0003 Å |
| c | 14.273 ± 0.001 Å |
| α | 71.356 ± 0.001° |
| β | 81.229 ± 0.001° |
| γ | 69.938 ± 0.001° |
| Cell volume | 1064.13 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1179 |
| Residual factor for significantly intense reflections | 0.0902 |
| Weighted residual factors for significantly intense reflections | 0.2445 |
| Weighted residual factors for all reflections included in the refinement | 0.2706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180381 (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 7/20/50. |
7205007.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7205007.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7205007.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205007.cif |
| 11752 | 2011-02-18 | cif/7/ Redepositing RSC CIFs that were formally processed with an old version of cif_fix_values script. |
7205007.cif |
| 4043 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 7205007 via cif-deposit CGI script. |
7205007.cif |
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Users of the data should acknowledge the original authors of the
structural data.