Information card for entry 4002003

Structure parameters

• Common name: Bis(N-n-octylpyrrolo[3,4-d])TTF
• Formula: C26 H38 N2 S4
• Calculated formula: C26 H38 N2 S4
• SMILES: CCCCCCCCn1cc2c(c1)SC(=C1Sc3c(S1)cn(c3)CCCCCCCC)S2
• Title of publication: Development ofN-Alkyl-Substituted Bis(pyrrolo[3,4-d])tetrathiafulvalenes as Organic Semiconductors for Solution-Processible Field-Effect Transistors
• Authors of publication: Doi, Iori; Miyazaki, Eigo; Takimiya, Kazuo; Kunugi, Yoshihito
• Journal of publication: Chemistry of Materials
• Year of publication: 2007
• Journal volume: 19
• Journal issue: 22
• Pages of publication: 5230
• a: 9.929 ± 0.004 Å
• b: 10.846 ± 0.005 Å
• c: 12.603 ± 0.003 Å
• α: 90°
• β: 92.511 ± 0.001°
• γ: 90°
• Cell volume: 1355.9 ± 0.9 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No