Information card for entry 1552427

Structure parameters

• Formula: C58 H54 N4 S2 Si2
• Calculated formula: C58 H54 N4 S2 Si2
• Title of publication: Pentacene derivative/DTTCNQ cocrystals: Alkyl-confined mixed heterojunctions with molecular alignment and transport property tuning
• Authors of publication: Ma , Yudong; Zhou, Yecheng; Jin, Jianqun; Wang , Wei; Liu, Xitong; Xu, Haixiao; Zhang, Jing; Huang, Wei
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 15.42 ± 0.002 Å
• b: 7.71 ± 0.0011 Å
• c: 21.64 ± 0.003 Å
• α: 90°
• β: 104.049 ± 0.004°
• γ: 90°
• Cell volume: 2495.8 ± 0.6 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• 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: 0.1468
• Residual factor for significantly intense reflections: 0.1044
• Weighted residual factors for significantly intense reflections: 0.2377
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No