Information card for entry 1552388

Structure parameters

• Formula: C64 H78 S6 Si2
• Calculated formula: C64 H78 S6 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: 10.2642 ± 0.0002 Å
• b: 17.5914 ± 0.0004 Å
• c: 16.7475 ± 0.0004 Å
• α: 90°
• β: 91.721 ± 0.001°
• γ: 90°
• Cell volume: 3022.59 ± 0.12 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No