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Information card for entry 4024632
Preview
| Coordinates | 4024632.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H34 S2 |
|---|---|
| Calculated formula | C30 H34 S2 |
| SMILES | c1(cc2c(c3c(cc2)cc2c4c(cc(s4)CCCCCC)ccc2c3)s1)CCCCCC |
| Title of publication | Conjugated Thiophene-Containing Oligoacenes Through Photocyclization: Bent Acenedithiophenes and a Thiahelicene |
| Authors of publication | Agostino Pietrangelo; Brian O. Patrick; Mark J. MacLachlan; Michael O. Wolf |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Pages of publication | 4918 - 4926 |
| a | 7.9141 ± 0.0009 Å |
| b | 7.0287 ± 0.0009 Å |
| c | 22.219 ± 0.003 Å |
| α | 90° |
| β | 91.264 ± 0.008° |
| γ | 90° |
| Cell volume | 1235.6 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0371 |
| Weighted residual factors for significantly intense reflections | 0.0914 |
| Weighted residual factors for all reflections included in the refinement | 0.0964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178425 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/46. |
4024632.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024632.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024632.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4024632.cif |
| 948 | 2010-01-19 | cif/ Adding CIFs for the Acta-Cryst-B-2009_06/ Acta-Cryst-C-2009_12/ Acta-Cryst-E-2009_12/ J-Appl-Cryst-2009_06/ J-Org-Chem-2009/ deposition. |
4024632.cif |
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Users of the data should acknowledge the original authors of the
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