Information card for entry 1542568

Structure parameters

• Formula: C38 H30 N4 S3
• Calculated formula: C38 H30 N4 S3
• SMILES: c12c(c(c3c(c1c1cccs1)nc1c(c4cc(cc5ccc6cc(cc1c6c45)C(C)(C)C)C(C)(C)C)n3)c1cccs1)nsn2
• 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: 29.6046 ± 0.0008 Å
• b: 11.8388 ± 0.0004 Å
• c: 17.1781 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6020.6 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1147
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1337
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No