Information card for entry 1552384

Structure parameters

• Formula: C62 H74 S6 Si2
• Calculated formula: C62 H74 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: 8.1244 ± 0.0003 Å
• b: 11.8274 ± 0.0005 Å
• c: 16.6285 ± 0.0008 Å
• α: 70.294 ± 0.003°
• β: 75.906 ± 0.002°
• γ: 82.317 ± 0.002°
• Cell volume: 1456.65 ± 0.11 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: 0.062
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No