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Information card for entry 1566787
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Coordinates | 1566787.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | PD1 |
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Chemical name | [benzene-1,4-diylbis(ethyne-2,1-diylpentacene-13,6-diylethyne-2,1-diyl)]bis[tris(2-methylpropyl)silane] |
Formula | C82 H82 Si2 |
Calculated formula | C82 H82 Si2 |
Title of publication | Molecular rotational conformation controls the rate of singlet fission and triplet decay in pentacene dimers |
Authors of publication | Ringström, Rasmus; Edhborg, Fredrik; Schroeder, Zachary W.; Chen, Lan; Ferguson, Michael J.; Tykwinski, Rik R.; Albinsson, Bo |
Journal of publication | Chemical Science |
Year of publication | 2022 |
a | 39.1632 ± 0.0009 Å |
b | 5.9464 ± 0.0002 Å |
c | 27.7746 ± 0.0007 Å |
α | 90° |
β | 96.8606 ± 0.0016° |
γ | 90° |
Cell volume | 6421.8 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
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 | 0.062 |
Residual factor for significantly intense reflections | 0.0453 |
Weighted residual factors for significantly intense reflections | 0.1107 |
Weighted residual factors for all reflections included in the refinement | 0.1202 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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