Information card for entry 4002002

Structure parameters

• Common name: Bis(N-n-butylpyrrolo[3,4-d])TTF
• Formula: C18 H22 N2 S4
• Calculated formula: C18 H22 N2 S4
• SMILES: CCCCn1cc2c(c1)SC(=C1Sc3c(S1)cn(c3)CCCC)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: 10.237 ± 0.004 Å
• b: 11.17 ± 0.004 Å
• c: 8.139 ± 0.004 Å
• α: 90°
• β: 91.51 ± 0.02°
• γ: 90°
• Cell volume: 930.3 ± 0.7 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: 0.0605
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No