Information card for entry 1552426

Structure parameters

• Formula: C66 H64 N4 S2 Si2
• Calculated formula: C66 H64 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: 7.727 ± 0.004 Å
• b: 14.153 ± 0.007 Å
• c: 15.295 ± 0.007 Å
• α: 109.638 ± 0.012°
• β: 102.453 ± 0.014°
• γ: 103.402 ± 0.013°
• Cell volume: 1451.7 ± 1.3 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.287
• Weighted residual factors for all reflections included in the refinement: 0.3132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No