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Information card for entry 4024633
Preview
| Coordinates | 4024633.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C42 H58 S2 |
|---|---|
| Calculated formula | C42 H58 S2 |
| SMILES | c1(cc2c(s1)c1c(cc2)cc2c3c(cc(s3)CCCCCCCCCCCC)ccc2c1)CCCCCCCCCCCC |
| 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 | 5.323 ± 0.0008 Å |
| b | 6.751 ± 0.001 Å |
| c | 25.114 ± 0.004 Å |
| α | 90.265 ± 0.008° |
| β | 93.18 ± 0.008° |
| γ | 97.862 ± 0.008° |
| Cell volume | 892.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.1539 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.1871 |
| Weighted residual factors for all reflections included in the refinement | 0.2319 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4024633.cif |
| 178425 | 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. |
4024633.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4024633.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4024633.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. |
4024633.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. |
4024633.cif |
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