Information card for entry 1552381

Structure parameters

• Formula: C58 H74 S4 Si2
• Calculated formula: C58 H74 S4 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: 8.0853 ± 0.0008 Å
• b: 11.1856 ± 0.0011 Å
• c: 17.2322 ± 0.0018 Å
• α: 72.301 ± 0.004°
• β: 84.951 ± 0.005°
• γ: 71.569 ± 0.004°
• Cell volume: 1408.5 ± 0.2 ų
• 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: 0.0872
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.1946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No