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Information card for entry 4500472
Preview
| Coordinates | 4500472.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2,2'-((9,9-butyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzo[d]thiazole |
|---|---|
| Formula | C188 H140 N8 S8 |
| Calculated formula | C188 H140 N8 S8 |
| Title of publication | Polymorphism in Opto-Electronic Materials with a Benzothiazole-fluorene Core: A Consequence of High Conformational Flexibility of π-Conjugated Backbone and Alkyl Side Chains |
| Authors of publication | Dikundwar, Amol G.; Dutta, Gitish K.; Guru Row, Tayur N.; Patil, Satish |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2011 |
| Journal volume | 11 |
| Journal issue | 5 |
| Pages of publication | 1615 |
| a | 9.5194 ± 0.0007 Å |
| b | 13.0361 ± 0.0009 Å |
| c | 31.562 ± 0.002 Å |
| α | 80.674 ± 0.006° |
| β | 85.783 ± 0.005° |
| γ | 68.813 ± 0.006° |
| Cell volume | 3603.2 ± 0.5 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2699 |
| Residual factor for significantly intense reflections | 0.1691 |
| Weighted residual factors for significantly intense reflections | 0.4088 |
| Weighted residual factors for all reflections included in the refinement | 0.4643 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.29 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179535 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/04. |
4500472.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500472.cif |
| 34507 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500472 via cif-deposit CGI script. |
4500472.cif |
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Users of the data should acknowledge the original authors of the
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