Information card for entry 1542569

Structure parameters

• Formula: C88 H64 N12 S6
• Calculated formula: C88 H64 N12 S6
• SMILES: s1nc2c(c3nc4c5cc(cc6c5c5c(cc(cc5c4nc3c(c2n1)c1sccc1)C(C)(C)C)cc6)C(C)(C)C)c1sccc1.s1nc2c(c3nc4c5cc(cc6ccc7cc(cc(c7c56)c4nc3c(c2n1)c1sccc1)C(C)(C)C)C(C)(C)C)c1sccc1.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
• Title of publication: Switching charge-transfer characteristics from p-type to n-type through molecular “doping” (co-crystallization)
• Authors of publication: Zhang, Jing; Gu, Peiyang; Long, Guankui; Ganguly, Rakesh; Li, Yongxin; Aratani, Naoki; Yamada, Hiroko; Zhang, Qichun
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3851
• a: 10.6919 ± 0.0002 Å
• b: 11.6399 ± 0.0002 Å
• c: 14.4791 ± 0.0003 Å
• α: 90.178 ± 0.006°
• β: 104.4 ± 0.007°
• γ: 95.311 ± 0.007°
• Cell volume: 1737.22 ± 0.08 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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: 0.0544
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No