Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7205659
Preview
| Coordinates | 7205659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Nitrobenzene solvate |
|---|---|
| Formula | C44 H26 N6 O16 |
| Calculated formula | C44 H26 N6 O16 |
| SMILES | o1c2cc3ccccc3cc2oc2c(N(=O)=O)cc(c(c2)oc2cc3ccccc3cc2oc2c(N(=O)=O)cc(N(=O)=O)c1c2)N(=O)=O.O=N(=O)c1ccccc1.O=N(=O)c1ccccc1 |
| Title of publication | Solid-state structural studies of oxacalix[2]arene[2]naphthalene as a molecular tweezer |
| Authors of publication | Kleyn, Anneli; Jacobs, Tia; Barbour, Leonard J. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3175 |
| a | 11.6967 ± 0.0012 Å |
| b | 13.138 ± 0.0013 Å |
| c | 13.3989 ± 0.0013 Å |
| α | 92.294 ± 0.001° |
| β | 96.576 ± 0.001° |
| γ | 112.537 ± 0.001° |
| Cell volume | 1881.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0383 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0892 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7205659.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7205659.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 {}' |
7205659.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7205659.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7205659.cif |
| 20981 | 2011-06-21 | ../uploads/cif-deposit/cod/cif Adding structures of 7205655, 7205656, 7205657, 7205658, 7205659 via cif-deposit CGI script. |
7205659.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.