Information card for entry 7225018

Structure parameters

• Chemical name: TFTCNQ-DPTTA
• Formula: C46 H22 F4 N4 S4
• Calculated formula: C46 H22 F4 N4 S4
• SMILES: C1(F)=C(C(C(=C(C1=C(C#N)C#N)F)F)=C(C#N)C#N)F.c1c2sc(c1)C(=c1sc(=CC=c3ccc(s3)=C(c3sc(C=C2)cc3)c2ccccc2)cc1)c1ccccc1
• 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: 7.9463 ± 0.0016 Å
• b: 10.099 ± 0.002 Å
• c: 11.251 ± 0.002 Å
• α: 88.15 ± 0.03°
• β: 81.09 ± 0.03°
• γ: 82.6 ± 0.03°
• Cell volume: 884.5 ± 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: 0.0967
• Residual factor for significantly intense reflections: 0.0821
• Weighted residual factors for significantly intense reflections: 0.199
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No