Information card for entry 1552387

Structure parameters

• Formula: C54 H70 S10 Si2
• Calculated formula: C54 H70 S10 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: 15.7004 ± 0.0007 Å
• b: 8.3084 ± 0.0004 Å
• c: 22.3888 ± 0.001 Å
• α: 90°
• β: 105.425 ± 0.002°
• γ: 90°
• Cell volume: 2815.3 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No