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Information card for entry 1515512
Preview
| Coordinates | 1515512.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C46 H52.71 N20.71 O4 |
|---|---|
| Calculated formula | C46 H52.71 N20.71 O4 |
| Title of publication | A dual-functional tetrakis-imidazolium macrocycle for supramolecular assembly |
| Authors of publication | Serpell, Christopher J.; Cookson, James; Thompson, Amber L.; Beer, Paul D. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 494 |
| a | 8.0143 ± 0.0001 Å |
| b | 22.0345 ± 0.0003 Å |
| c | 13.2696 ± 0.0002 Å |
| α | 90° |
| β | 93.0774 ± 0.0005° |
| γ | 90° |
| Cell volume | 2339.91 ± 0.06 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.082 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for all reflections | 0.1487 |
| Weighted residual factors for significantly intense reflections | 0.1362 |
| Weighted residual factors for all reflections included in the refinement | 0.1487 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9538 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1515512.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 {}' |
1515512.cif |
| 111843 | 2014-04-28 | cif/ Adding structures of 1515503, 1515504, 1515505, 1515506, 1515507, 1515508, 1515509, 1515510, 1515511, 1515512, 1515513, 1515514, 1515515, 1515516 via cif-deposit CGI script. |
1515512.cif |
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Users of the data should acknowledge the original authors of the
structural data.