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Information card for entry 4110731
Preview
| Coordinates | 4110731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H42 |
|---|---|
| Calculated formula | C40 H42 |
| SMILES | c1c2c(ccc(c2)/C=C/c2ccc(cc2)CCCCC)cc2c1ccc(c2)/C=C/c1ccc(cc1)CCCCC |
| Title of publication | 2,6-Bis[2-(4-pentylphenyl)vinyl]anthracene: A Stable and High Charge Mobility Organic Semiconductor with Densely Packed Crystal Structure |
| Authors of publication | Hong Meng; Fangping Sun; Marc B. Goldfinger; Feng Gao; David J. Londono; Will J. Marshal; Greg S. Blackman; Kerwin D. Dobbs; Dalen E. Keys |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 9304 - 9305 |
| a | 67.66 ± 0.06 Å |
| b | 7.23 ± 0.005 Å |
| c | 5.848 ± 0.005 Å |
| α | 90° |
| β | 91.395 ± 0.011° |
| γ | 90° |
| Cell volume | 2860 ± 4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2774 |
| Residual factor for significantly intense reflections | 0.1048 |
| Weighted residual factors for significantly intense reflections | 0.2359 |
| Weighted residual factors for all reflections included in the refinement | 0.3474 |
| 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. |
4110731.cif |
| 178878 | 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 4/11/07. |
4110731.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110731.cif |
| 59553 | 2012-06-12 | cif/ Adding structures of 4110731 via cif-deposit CGI script. |
4110731.cif |
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Users of the data should acknowledge the original authors of the
structural data.