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Information card for entry 1505064
Preview
| Coordinates | 1505064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H54 Cl6 N2 O2 |
|---|---|
| Calculated formula | C42 H54 Cl6 N2 O2 |
| SMILES | ClC(Cl)Cl.ClC(Cl)Cl.CCCCCCN1c2cc3c(cc2C(=O)c2c1ccc(c2)C(C)(C)C)N(CCCCCC)c1c(C3=O)cc(cc1)C(C)(C)C |
| Title of publication | Alkyl and dendron substituted quinacridones: synthesis, structures, and luminescent properties. |
| Authors of publication | Wang, Jia; Zhao, Yunfeng; Dou, Chuandong; Sun, Hui; Xu, Peng; Ye, Kaiqi; Zhang, Jingying; Jiang, Shimei; Li, Fei; Wang, Yue |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2007 |
| Journal volume | 111 |
| Journal issue | 19 |
| Pages of publication | 5082 - 5089 |
| a | 5.6794 ± 0.0001 Å |
| b | 18.1714 ± 0.0008 Å |
| c | 21.4441 ± 0.0001 Å |
| α | 90° |
| β | 96.877 ± 0.0007° |
| γ | 90° |
| Cell volume | 2197.17 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.2711 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1782 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.679 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1505064.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 {}' |
1505064.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505064.cif |
| 45317 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505064 via cif-deposit CGI script. |
1505064.cif |
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