Information card for entry 1513827

Structure parameters

• Common name: C12-QNDT-CN
• Formula: C44 H54 N4 S2
• Calculated formula: C44 H54 N4 S2
• SMILES: CCCCCCCCCCCCc1cc2c3sc(=C(C#N)C#N)cc3c(cc2c2c1cc(=C(C#N)C#N)s2)CCCCCCCCCCCC
• Title of publication: Quinoidal Naphtho[1,2-b:5,6-b']dithiophenes for Solution-Processed n-Channel Organic Field-Effect Transistors.
• Authors of publication: Mori, Takamichi; Yanai, Naoyuki; Osaka, Itaru; Takimiya, Kazuo
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1334 - 1337
• a: 4.62 ± 0.0001 Å
• b: 14.0234 ± 0.0003 Å
• c: 15.5359 ± 0.0004 Å
• α: 99.0404 ± 0.0015°
• β: 95.4568 ± 0.0014°
• γ: 99.291 ± 0.002°
• Cell volume: 973.48 ± 0.04 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 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: 0.1009
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1628
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No