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Information card for entry 7111607
Preview
| Coordinates | 7111607.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H34 F3 N5 O4 S3 |
|---|---|
| Calculated formula | C37 H34 F3 N5 O4 S3 |
| SMILES | S1/C(N(c2c1cccc2)CC)=C\C1=C([O-])C(=C1N(C[n+]1ccccc1)C[n+]1ccccc1)/C=C1\Sc2ccccc2N1CC.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Host‒guest assembly of squaraine dye in cucurbit[8]uril: its implication in fluorescent probe for mercury ions |
| Authors of publication | Xu, Yongqian; Panzner, Matthew J.; Li, Xiaopeng; Youngs, Wiley J.; Pang, Yi |
| Journal of publication | Chemical Communications |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 23 |
| Pages of publication | 4073 - 4075 |
| a | 16.1859 ± 0.0012 Å |
| b | 16.2485 ± 0.0012 Å |
| c | 16.6705 ± 0.0012 Å |
| α | 67.551 ± 0.001° |
| β | 65.959 ± 0.001° |
| γ | 75.534 ± 0.001° |
| Cell volume | 3677.4 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0983 |
| Residual factor for significantly intense reflections | 0.0748 |
| Weighted residual factors for significantly intense reflections | 0.2246 |
| Weighted residual factors for all reflections included in the refinement | 0.2396 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7111607.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 {}' |
7111607.cif |
| 96698 | 2014-01-29 | cif/ Adding structures of 7111607 via cif-deposit CGI script. |
7111607.cif |
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Users of the data should acknowledge the original authors of the
structural data.