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Information card for entry 1506362
Preview
| Coordinates | 1506362.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Dibutyl-tetramethyl-quinacridone |
|---|---|
| Formula | C32 H36 N2 O2 |
| Calculated formula | C32 H36 N2 O2 |
| SMILES | O=C1c2c(cc(cc2N(c2c1cc1N(c3c(C(=O)c1c2)c(cc(c3)C)C)CCCC)CCCC)C)C |
| Title of publication | Supramolecular structures and assembly and luminescent properties of quinacridone derivatives. |
| Authors of publication | Ye, Kaiqi; Wang, Jia; Sun, Hui; Liu, Yu; Mu, Zhongcheng; Li, Fei; Jiang, Shimei; Zhang, Jingying; Zhang, Hongxing; Wang, Yue; Che, Chi-Ming |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2005 |
| Journal volume | 109 |
| Journal issue | 16 |
| Pages of publication | 8008 - 8016 |
| a | 5.0894 ± 0.0001 Å |
| b | 16.0916 ± 0.0013 Å |
| c | 15.8959 ± 0.0004 Å |
| α | 90° |
| β | 98.732 ± 0.002° |
| γ | 90° |
| Cell volume | 1286.73 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1847 |
| Residual factor for significantly intense reflections | 0.0619 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.1983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.729 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506362.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506362.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 {}' |
1506362.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506362.cif |
| 50251 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506361, 1506362 via cif-deposit CGI script. |
1506362.cif |
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Users of the data should acknowledge the original authors of the
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