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Information card for entry 4110558
Preview
| Coordinates | 4110558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H8 F10 S4 |
|---|---|
| Calculated formula | C28 H8 F10 S4 |
| SMILES | s1c(c2ccc(c3ccc(c4c(F)c(F)c(F)c(F)c4F)s3)s2)ccc1c1sc(cc1)c1c(F)c(F)c(F)c(F)c1F |
| 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 | 6.3854 ± 0.0015 Å |
| b | 7.6862 ± 0.0018 Å |
| c | 12.502 ± 0.003 Å |
| α | 89.412 ± 0.004° |
| β | 78.66 ± 0.004° |
| γ | 80.76 ± 0.004° |
| Cell volume | 593.7 ± 0.2 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1096 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1426 |
| Weighted residual factors for all reflections included in the refinement | 0.1597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| 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. |
4110558.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. |
4110558.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110558.cif |
| 59357 | 2012-06-05 | cif/ Adding structures of 4110558 via cif-deposit CGI script. |
4110558.cif |
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Users of the data should acknowledge the original authors of the
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