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Information card for entry 1552382
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Coordinates | 1552382.cif |
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Original paper (by DOI) | HTML |
Formula | C62 H78 S2 Si2 |
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Calculated formula | C62 H78 S2 Si2 |
Title of publication | Computationally aided design of a high-performance organic semiconductor: the development of a universal crystal engineering core |
Authors of publication | Petty, Anthony J.; Ai, Qianxiang; Sorli, Jeni C.; Haneef, Hamna F.; Purdum, Geoffrey E.; Boehm, Alex; Granger, Devin B.; Gu, Kaichen; Rubinger, Carla Patricia Lacerda; Parkin, Sean R.; Graham, Kenneth R.; Jurchescu, Oana D.; Loo, Yueh-Lin; Risko, Chad; Anthony, John E. |
Journal of publication | Chemical Science |
Year of publication | 2019 |
a | 10.8629 ± 0.0008 Å |
b | 16.5136 ± 0.0013 Å |
c | 16.6836 ± 0.0012 Å |
α | 95.59 ± 0.004° |
β | 108.781 ± 0.003° |
γ | 91.268 ± 0.004° |
Cell volume | 2815.4 ± 0.4 Å3 |
Cell temperature | 90 ± 0.2 K |
Ambient diffraction temperature | 90 ± 0.2 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 | 0.0941 |
Residual factor for significantly intense reflections | 0.0809 |
Weighted residual factors for significantly intense reflections | 0.2279 |
Weighted residual factors for all reflections included in the refinement | 0.2388 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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The link is: https://www.crystallography.net/1552382.html
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Users of the data should acknowledge the original authors of the
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