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Information card for entry 1514618
Preview
| Coordinates | 1514618.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H62 N4 O10 S2 |
|---|---|
| Calculated formula | C52 H62 N4 O10 S2 |
| SMILES | S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O(C(=O)c1ccc(nc1)c1ncc(cc1)C(=O)OCCCCCCCC[n+]1ccccc1)CCCCCCCC[n+]1ccccc1 |
| Title of publication | Controlling the self-assembly of cationic bolaamphiphiles: counterion-directed transitions from 0D/1D to exclusively 2D planar structures |
| Authors of publication | Wu, Guanglu; Verwilst, Peter; Liu, Kai; Smet, Mario; Faul, Charl F. J.; Zhang, Xi |
| Journal of publication | Chemical Science |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | 4486 |
| a | 7.5487 ± 0.0004 Å |
| b | 12.3687 ± 0.0005 Å |
| c | 13.3085 ± 0.0006 Å |
| α | 86.885 ± 0.004° |
| β | 79.43 ± 0.004° |
| γ | 78.079 ± 0.004° |
| Cell volume | 1194.98 ± 0.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0515 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0882 |
| Weighted residual factors for all reflections included in the refinement | 0.0937 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1514618.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 {}' |
1514618.cif |
| 110201 | 2014-04-18 | cif/ Adding structures of 1514618 via cif-deposit CGI script. |
1514618.cif |
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Users of the data should acknowledge the original authors of the
structural data.