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Information card for entry 1517090
Preview
| Coordinates | 1517090.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H8 F2 N4 S8 Si |
|---|---|
| Calculated formula | C63.828 H8 F2 N4 S8 Si |
| SMILES | s1c(c2sc(cc2)CCCCCC)ccc1c1c2nsnc2c(c(F)c1)c1sc2c([Si](c3c2sc(c3)c2c3nsnc3c(cc2F)c2sc(cc2)c2sc(cc2)CCCCCC)(C[C@@H](CC)CCCC)C[C@@H](CCCC)CC)c1.s1c(c2sc(cc2)CCCCCC)ccc1c1c2nsnc2c(c(F)c1)c1sc2c([Si](c3c2sc(c3)c2c3nsnc3c(cc2F)c2sc(cc2)c2sc(cc2)CCCCCC)(C[C@H](CC)CCCC)C[C@H](CCCC)CC)c1 |
| Title of publication | A Combined Experimental and Theoretical Study of Conformational Preferences of Molecular Semiconductors |
| Authors of publication | Coughlin, Jessica E.; Zhugayevych, Andriy; Bakus, Ronald C.; van der Poll, Thomas S.; Welch, Gregory C.; Teat, Simon J.; Bazan, Guillermo C.; Tretiak, Sergei |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2014 |
| Journal volume | 118 |
| Journal issue | 29 |
| Pages of publication | 15610 |
| a | 9.2539 ± 0.0011 Å |
| b | 14.9631 ± 0.0019 Å |
| c | 22.219 ± 0.003 Å |
| α | 81.005 ± 0.009° |
| β | 85.178 ± 0.009° |
| γ | 88.053 ± 0.009° |
| Cell volume | 3027.3 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1795 |
| Residual factor for significantly intense reflections | 0.1361 |
| Weighted residual factors for significantly intense reflections | 0.3409 |
| Weighted residual factors for all reflections included in the refinement | 0.3698 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.347 |
| Diffraction radiation wavelength | 0.7749 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1517090.cif |
| 121326 | 2014-08-05 | cif/ Updating files of 1517090, 1517091, 1517092, 1517093, 1517094, 1517095 Original log message: Adding full bibliography for 1517090--1517095.cif. |
1517090.cif |
| 120099 | 2014-07-12 | cif/ Adding structures of 1517090 via cif-deposit CGI script. |
1517090.cif |
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Users of the data should acknowledge the original authors of the
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