Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4334810
Preview
| Coordinates | 4334810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52.5 H59.5 F3 N3 O3 S Tl |
|---|---|
| Calculated formula | C52.5 H59.5 F3 N3 O3 S Tl |
| Title of publication | Noncovalent Interactions of Metal Cations and Arenes Probed with Thallium(I) Complexes |
| Authors of publication | Titel Jurca; Ilia Korobkov; Serge I. Gorelsky; Darrin S. Richeson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2013 |
| Journal volume | 52 |
| Pages of publication | 5749 - 5756 |
| a | 30.9941 ± 0.0017 Å |
| b | 20.8284 ± 0.0013 Å |
| c | 19.4245 ± 0.0012 Å |
| α | 90° |
| β | 106.008 ± 0.002° |
| γ | 90° |
| Cell volume | 12053.4 ± 1.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1339 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| 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. |
4334810.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 {}' |
4334810.cif |
| 100694 | 2014-02-07 | cif/ Adding structures of 4334810 via cif-deposit CGI script. |
4334810.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.