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Information card for entry 1515511
Preview
| Coordinates | 1515511.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44.4 H54.28 Cl4 N9.47 O5.47 |
|---|---|
| Calculated formula | C44.404 H54.276 Cl4 N9.468 O5.468 |
| 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 | 10.192 ± 0.0001 Å |
| b | 20.0159 ± 0.0003 Å |
| c | 24.1601 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4928.71 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 5 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P c m b |
| Hall space group symbol | -P 2bc 2c |
| Residual factor for all reflections | 0.1013 |
| Residual factor for significantly intense reflections | 0.0679 |
| Weighted residual factors for all reflections | 0.2127 |
| Weighted residual factors for significantly intense reflections | 0.1932 |
| Weighted residual factors for all reflections included in the refinement | 0.2127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9493 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1515511.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 {}' |
1515511.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. |
1515511.cif |
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Users of the data should acknowledge the original authors of the
structural data.