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Information card for entry 1502753
Preview
| Coordinates | 1502753.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H55 N3 O2 S2 |
|---|---|
| Calculated formula | C60 H55 N3 O2 S2 |
| SMILES | s1c(cc2n(c3c(sc(c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)c12)c1ccc(cc1)CCCCCC)c1ccc(N(c2ccccc2)c2ccccc2)cc1.O(C(=O)C)CC |
| Title of publication | Synthesis and Hole-Transporting Properties of Highly FluorescentN-Aryl Dithieno[3,2-b:2′,3′-d]pyrrole-Based Oligomers |
| Authors of publication | Balaji, Ganapathy; Parameswaran, Manoj; Jin, Tan Mein; Vijila, Chellappan; Furong, Zhu; Valiyaveettil, Suresh |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 10 |
| Pages of publication | 4628 |
| a | 12.5499 ± 0.0005 Å |
| b | 14.0994 ± 0.0006 Å |
| c | 14.8676 ± 0.0006 Å |
| α | 88.659 ± 0.001° |
| β | 71.166 ± 0.001° |
| γ | 80.833 ± 0.001° |
| Cell volume | 2457 ± 0.17 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0847 |
| Residual factor for significantly intense reflections | 0.0714 |
| Weighted residual factors for significantly intense reflections | 0.1847 |
| Weighted residual factors for all reflections included in the refinement | 0.1942 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| 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. |
1502753.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 {}' |
1502753.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502753.cif |
| 36700 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502753 via cif-deposit CGI script. |
1502753.cif |
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Users of the data should acknowledge the original authors of the
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