Information card for entry 7233994

Structure parameters

• Formula: C42 H36 N4 S2
• Calculated formula: C42 H36 N4 S2
• SMILES: S1C(=C2C3=C(C(c4ccccc34)=C3SC(C(=C3)CCCCCC)=C(C#N)C#N)c3c2cccc3)C=C(C1=C(C#N)C#N)CCCCCC
• Title of publication: Dibenzo[a,e]pentalene-embedded dicyanomethylene-substituted thienoquinoidals for n-channel organic semiconductors: synthesis, properties, and device characteristics
• Authors of publication: Masahiro Nakano; Itaru Osaka; Kazuo Takimiya
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2015
• Journal volume: 3
• Pages of publication: 283 - 290
• a: 7.2133 ± 0.0002 Å
• b: 14.5623 ± 0.0004 Å
• c: 16.4041 ± 0.0005 Å
• α: 91.618 ± 0.007°
• β: 97.367 ± 0.007°
• γ: 98.76 ± 0.007°
• Cell volume: 1686.96 ± 0.09 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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 significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.2215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No