Information card for entry 4002004

Structure parameters

• Common name: Bis(N-n-dodecylpyrrolo[3,4-d])TTF
• Formula: C34 H54 N2 S4
• Calculated formula: C34 H54 N2 S4
• SMILES: CCCCCCCCCCCCn1cc2c(c1)SC(=C1Sc3c(S1)cn(c3)CCCCCCCCCCCC)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: 4.659 ± 0.004 Å
• b: 7.68 ± 0.008 Å
• c: 23.82 ± 0.02 Å
• α: 80.75 ± 0.03°
• β: 83.92 ± 0.03°
• γ: 85.96 ± 0.03°
• Cell volume: 835.3 ± 1.3 ų
• Cell temperature: 200.2 K
• Ambient diffraction temperature: 200 ± 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: 0.136
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.2211
• Weighted residual factors for all reflections included in the refinement: 0.2749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.801
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No