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Information card for entry 7153065
Preview
| Coordinates | 7153065.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C66 H42 Cl12 N8 S2 |
|---|---|
| Calculated formula | C66 H42 Cl12 N8 S2 |
| SMILES | c1(Sc2ccc(cc2)C(C)(C)C)c2cc3C(c4ccccc4C(c3cc2c(c2cc3C(c4ccccc4C(c3cc12)=C(C#N)C#N)=C(C#N)C#N)Sc1ccc(cc1)C(C)(C)C)=C(C#N)C#N)=C(C#N)C#N.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
| 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 | 10.1259 ± 0.0011 Å |
| b | 11.1866 ± 0.0013 Å |
| c | 15.4918 ± 0.0017 Å |
| α | 102.087 ± 0.002° |
| β | 91.163 ± 0.002° |
| γ | 105.935 ± 0.002° |
| Cell volume | 1644.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0735 |
| Residual factor for significantly intense reflections | 0.0535 |
| Weighted residual factors for significantly intense reflections | 0.1501 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153065.cif |
| 180316 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30. |
7153065.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 {}' |
7153065.cif |
| 88380 | 2013-09-06 | cif/ Adding structures of 7153065, 7153066 via cif-deposit CGI script. |
7153065.cif |
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Users of the data should acknowledge the original authors of the
structural data.