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Information card for entry 1513692
Preview
| Coordinates | 1513692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H28 S2 |
|---|---|
| Calculated formula | C34 H28 S2 |
| SMILES | Cc1cc(C)cc(c1c1c2cc3c(c(c4c3ccs4)c3c(C)cc(cc3C)C)cc2c2c1scc2)C |
| Title of publication | Synthesis and Properties of Fully-Conjugated Indacenedithiophenes. |
| Authors of publication | Young, Brian S; Chase, Daniel T; Marshall, Jonathan L; Vonnegut, Chris L; Zakharov, Lev N; Haley, Michael M |
| Journal of publication | Chemical science (Royal Society of Chemistry : 2010) |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 3 |
| Pages of publication | 1008 - 1014 |
| a | 7.9092 ± 0.0014 Å |
| b | 8.0857 ± 0.0014 Å |
| c | 10.8326 ± 0.0019 Å |
| α | 91.725 ± 0.004° |
| β | 107.227 ± 0.004° |
| γ | 105.087 ± 0.004° |
| Cell volume | 634.55 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1126 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
1513692.cif |
| 129586 | 2015-01-13 | cif/1 Fixing Z values and formulae for several entries |
1513692.cif |
| 111180 | 2014-04-21 | cif/ Updating files of 1513692 Original log message: Adding full bibliography for ./tmp-cod-update-bibliographies-10052/cifs/1513692.cif. |
1513692.cif |
| 105108 | 2014-03-11 | cif/ Adding structures of 1513689, 1513690, 1513691, 1513692 via cif-deposit CGI script. |
1513692.cif |
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Users of the data should acknowledge the original authors of the
structural data.