Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218422
Preview
| Coordinates | 7218422.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Q[8]C3PA2+ |
|---|---|
| Formula | C138 H258 Br4 N68 O69 |
| Calculated formula | C138 H184 Br4 N68 O69 |
| Title of publication | Self-assembly of cucurbit[8]uril-based polypseudorotaxanes using host‒guest interactions |
| Authors of publication | Liu, Jing Xin; Tao, Zhu; Lin, Rui-Lian; Sun, Wen-Qi; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Zheng, Li-Mei |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 25.547 ± 0.01 Å |
| b | 24.005 ± 0.01 Å |
| c | 15.446 ± 0.006 Å |
| α | 90° |
| β | 92.07 ± 0.006° |
| γ | 90° |
| Cell volume | 9466 ± 7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2301 |
| Residual factor for significantly intense reflections | 0.127 |
| Weighted residual factors for significantly intense reflections | 0.3125 |
| Weighted residual factors for all reflections included in the refinement | 0.3676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180515 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84. |
7218422.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 {}' |
7218422.cif |
| 125265 | 2014-10-11 | cif/ Adding structures of 7218421, 7218422 via cif-deposit CGI script. |
7218422.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.