Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1514951
Preview
| Coordinates | 1514951.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H42 F6 N O6 P |
|---|---|
| Calculated formula | C28 H42 F6 N O6 P |
| SMILES | O1CCOCCOCCOCCOCCOCC=CC1.[NH2+](Cc1ccccc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Formation of [2]rotaxanes by encircling [20], [21] and [22]crown ethers onto the dibenzylammonium dumbbell |
| Authors of publication | Dasgupta, Suvankar; Wu, Jishan |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 2 |
| Pages of publication | 425 |
| a | 13.4798 ± 0.0019 Å |
| b | 24.491 ± 0.003 Å |
| c | 11.104 ± 0.0012 Å |
| α | 90° |
| β | 122.469 ± 0.003° |
| γ | 90° |
| Cell volume | 3092.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0594 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1038 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1514951.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 {}' |
1514951.cif |
| 110826 | 2014-04-20 | cif/ Adding structures of 1514951, 1514952, 1514953, 1514954, 1514955, 1514956 via cif-deposit CGI script. |
1514951.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.