Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500475
Preview
| Coordinates | 4500475.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 2,2'-((octyl-9H-fluorene-2,7-diyl)bis(4,1 phenylene))bisbenzo[d]thiazole |
|---|---|
| Formula | C55 H56 N2 S2 |
| Calculated formula | C55 H56 N2 S2 |
| SMILES | c1c(c2ccc(c3nc4c(cccc4)s3)cc2)ccc2c1C(CCCCCCCC)(CCCCCCCC)c1c2ccc(c1)c1ccc(c2nc3c(cccc3)s2)cc1 |
| 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 | 8.2872 ± 0.0004 Å |
| b | 14.9135 ± 0.0009 Å |
| c | 17.9141 ± 0.001 Å |
| α | 88.609 ± 0.005° |
| β | 88.098 ± 0.004° |
| γ | 86.185 ± 0.005° |
| Cell volume | 2207.4 ± 0.2 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1163 |
| Residual factor for significantly intense reflections | 0.0597 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4500475.cif |
| 179535 | 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. |
4500475.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500475.cif |
| 34510 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500475 via cif-deposit CGI script. |
4500475.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.