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Information card for entry 1515945
Preview
| Coordinates | 1515945.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C74 H39 F6 N3 O8 |
|---|---|
| Calculated formula | C74 H39 F6 N3 O8 |
| SMILES | c1(ccccc1C(=O)Oc1c2ccc3cccc4c3c2c(cc4)cc1)Nc1ccccc1C(=O)Oc1ccc2c3c4c(cc2)cccc4ccc13.C(F)(F)(F)c1cccc(c1)N1C(=O)c2ccc3C(=O)N(C(=O)c4c3c2c(C1=O)cc4)c1cccc(C(F)(F)F)c1 |
| Title of publication | Recognition of sequence-information in synthetic copolymer chains by a conformationally-constrained tweezer molecule |
| Authors of publication | Colquhoun, Howard M.; Zhu, Zhixue; Cardin, Christine J.; Drew, Michael G. B.; Gan, Yu |
| Journal of publication | Faraday Discussions |
| Year of publication | 2009 |
| Journal volume | 143 |
| Pages of publication | 205 |
| a | 10.7436 ± 0.0005 Å |
| b | 15.0043 ± 0.0009 Å |
| c | 25.7202 ± 0.0012 Å |
| α | 81.728 ± 0.004° |
| β | 89.451 ± 0.004° |
| γ | 73.073 ± 0.005° |
| Cell volume | 3922.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.1466 |
| Residual factor for significantly intense reflections | 0.1199 |
| Weighted residual factors for significantly intense reflections | 0.3306 |
| Weighted residual factors for all reflections included in the refinement | 0.353 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.28 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1515945.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 {}' |
1515945.cif |
| 112622 | 2014-05-02 | cif/ Adding structures of 1515944, 1515945, 1515946 via cif-deposit CGI script. |
1515945.cif |
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Users of the data should acknowledge the original authors of the
structural data.