Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7214652
Preview
| Coordinates | 7214652.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H10 F3 N3 O5 S |
|---|---|
| Calculated formula | C9 H10 F3 N3 O5 S |
| SMILES | C(F)(F)(F)S(=O)(=O)[O-].c1cc(cc[n+]1CC(=O)N)C(=O)N |
| Title of publication | Anion-controlled dimerized rectangular, herringbone and tape building blocks by L-shaped diamide-substituted pyridinium salts via N‒H⋯O and C‒H⋯O hydrogen bonding |
| Authors of publication | Li, Wei-Liang; Wu, An-Kai; Lee, Kwang-Ming |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 6072 |
| a | 11.6815 ± 0.0004 Å |
| b | 12.4142 ± 0.0005 Å |
| c | 18.5652 ± 0.0007 Å |
| α | 90° |
| β | 100.784 ± 0.001° |
| γ | 90° |
| Cell volume | 2644.71 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0816 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180477 (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 7/21/46. |
7214652.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 {}' |
7214652.cif |
| 110937 | 2014-04-20 | cif/ Adding structures of 7214651, 7214652, 7214653, 7214654 via cif-deposit CGI script. |
7214652.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.