Information card for entry 7225016

Structure parameters

• Chemical name: DFTCNQ-DPTTA
• Formula: C46 H24 F2 N4 S4
• Calculated formula: C46 H24 F2 N4 S4
• Title of publication: Efficient ambipolar transport properties in alternate stacking donor-acceptor complexes: from experiment to theory.
• Authors of publication: Qin, Yunke; Cheng, Changli; Geng, Hua; Wang, Chao; Hu, Wenping; Xu, Wei; Shuai, Zhigang; Zhu, Daoben
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 14094 - 14103
• a: 7.9146 ± 0.0016 Å
• b: 10.34 ± 0.002 Å
• c: 11.03 ± 0.002 Å
• α: 89.02 ± 0.03°
• β: 80.45 ± 0.03°
• γ: 82.36 ± 0.03°
• Cell volume: 882.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0691
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1251
• Weighted residual factors for all reflections included in the refinement: 0.135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No