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Information card for entry 7203298
Preview
| Coordinates | 7203298.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | none |
|---|---|
| Chemical name | 1^4^,1^6^,5^4^,5^6^-tetrahydroxy-2,4,6,8-tetrapentyl-3^4^,3^6^,7^4^,7^6^ -tetra(p-toluenesulfonyl-oxy) -1,3,5,7(1,3)-tetrabenzenacyclooctaphane. 6.5(4-picoline). 2(H2O) clathrate |
| Formula | C112 H130 N6 O16 S4 |
| Calculated formula | C114.5 H105 N6.93 O18 S4 |
| Title of publication | Selective enclathration of picoline isomers by a resorcinarene host |
| Authors of publication | Caira, Mino R.; le Roex, Tanya; Nassimbeni, Luigi R. |
| Journal of publication | CrystEngComm |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 275 |
| a | 16.9366 ± 0.0001 Å |
| b | 17.9477 ± 0.0002 Å |
| c | 19.4997 ± 0.0002 Å |
| α | 104.495 ± 0.001° |
| β | 96.671 ± 0.001° |
| γ | 105.44° |
| Cell volume | 5424.44 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1114 |
| Residual factor for significantly intense reflections | 0.0687 |
| Weighted residual factors for significantly intense reflections | 0.1768 |
| Weighted residual factors for all reflections included in the refinement | 0.2041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180363 (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 7/20/32. |
7203298.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" |
7203298.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7203298.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7203298.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7203298.cif |
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Users of the data should acknowledge the original authors of the
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