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Information card for entry 7153066
Preview
| Coordinates | 7153066.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C66.5 H30.5 Cl7.5 F12 N4 |
|---|---|
| Calculated formula | C66.5 H30.5 Cl7.5 F12 N4 |
| Title of publication | TCNQ-embedded heptacene and nonacene: synthesis, characterization and physical properties. |
| Authors of publication | Ye, Qun; Chang, Jingjing; Huang, Kuo-Wei; Dai, Gaole; Chi, Chunyan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2013 |
| Journal volume | 11 |
| Journal issue | 37 |
| Pages of publication | 6285 - 6291 |
| a | 13.0937 ± 0.0014 Å |
| b | 15.1874 ± 0.0017 Å |
| c | 30.448 ± 0.003 Å |
| α | 90° |
| β | 98.319 ± 0.003° |
| γ | 90° |
| Cell volume | 5991.2 ± 1.1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0973 |
| Residual factor for significantly intense reflections | 0.0633 |
| Weighted residual factors for significantly intense reflections | 0.1644 |
| Weighted residual factors for all reflections included in the refinement | 0.185 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7153066.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 {}' |
7153066.cif |
| 88380 | 2013-09-06 | cif/ Adding structures of 7153065, 7153066 via cif-deposit CGI script. |
7153066.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.