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Information card for entry 4110557
Preview
| Coordinates | 4110557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C28 H18 S4 |
|---|---|
| Calculated formula | C28 H18 S4 |
| SMILES | s1c(ccc1c1sccc1)c1ccc(c2ccc(c3sc(cc3)c3sccc3)cc2)cc1 |
| Title of publication | Fluorocarbon-Modified Organic Semiconductors: Molecular Architecture, Electronic, and Crystal Structure Tuning of Arene- versus Fluoroarene-Thiophene Oligomer Thin-Film Properties |
| Authors of publication | Myung-Han Yoon; Antonio Facchetti; Charlotte E. Stern; Tobin J. Marks |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 5792 - 5801 |
| a | 5.824 ± 0.0006 Å |
| b | 7.2935 ± 0.0012 Å |
| c | 25.316 ± 0.007 Å |
| α | 90° |
| β | 96.23 ± 0.02° |
| γ | 90° |
| Cell volume | 1069 ± 0.4 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.036 |
| Residual factor for significantly intense reflections | 0.0353 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4110557.cif |
| 201982 | 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. |
4110557.cif |
| 178876 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/05. |
4110557.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110557.cif |
| 59356 | 2012-06-05 | cif/ Adding structures of 4110557 via cif-deposit CGI script. |
4110557.cif |
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Users of the data should acknowledge the original authors of the
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