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Information card for entry 7052817
Preview
| Coordinates | 7052817.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H64 N2 O10 |
|---|---|
| Calculated formula | C56 H64 N2 O10 |
| Title of publication | Extending the family of heteroditopic calix[4]diquinone receptors for cooperative AND ion-pair recognition |
| Authors of publication | McConnell, Anna J.; Serpell, Christopher J.; Beer, Paul D. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2012 |
| Journal volume | 36 |
| Journal issue | 1 |
| Pages of publication | 102 |
| a | 13.4651 ± 0.0003 Å |
| b | 13.477 ± 0.0003 Å |
| c | 13.6637 ± 0.0004 Å |
| α | 98.499 ± 0.001° |
| β | 93.21 ± 0.001° |
| γ | 98.034 ± 0.001° |
| Cell volume | 2420.79 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.172 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.1673 |
| Weighted residual factors for all reflections included in the refinement | 0.2052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180082 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/28. |
7052817.cif |
| 171422 | 2015-12-10 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tags with the multiline value '.' from multiple entries. |
7052817.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 {}' |
7052817.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052817.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052817.cif |
| 33516 | 2012-02-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052817, 7052818, 7052819, 7052820 via cif-deposit CGI script. |
7052817.cif |
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Users of the data should acknowledge the original authors of the
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