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Information card for entry 4511717
Preview
| Coordinates | 4511717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H67.5 N4 O27.75 S4 |
|---|---|
| Calculated formula | C56 H44 N4 O27.75 S4 |
| Title of publication | Molecular Binding Behaviors of Sulfonated Calixarenes with Phenanthroline-diium in Aqueous Solution and Solid State: Cavity Size Governing Capsule Formation |
| Authors of publication | Wang, Kui; Yang, En-Cui; Zhao, Xiao-Jun; Dou, Hong-Xi; Liu, Yu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 9 |
| Pages of publication | 4631 |
| a | 14.066 ± 0.003 Å |
| b | 17.611 ± 0.004 Å |
| c | 24.426 ± 0.005 Å |
| α | 98.68 ± 0.03° |
| β | 95.62 ± 0.03° |
| γ | 91.79 ± 0.03° |
| Cell volume | 5946 ± 2 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.1272 |
| Residual factor for significantly intense reflections | 0.1045 |
| Weighted residual factors for significantly intense reflections | 0.2488 |
| Weighted residual factors for all reflections included in the refinement | 0.2649 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4511717.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 {}' |
4511717.cif |
| 122846 | 2014-09-06 | cif/ Updating files of 4511717, 4511718, 4511719 Original log message: Adding full bibliography for 4511717--4511719.cif. |
4511717.cif |
| 120945 | 2014-07-31 | cif/ Adding structures of 4511717 via cif-deposit CGI script. |
4511717.cif |
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