Information card for entry 4106204

Structure parameters

• Chemical name: DATT
• Formula: C30 H16 S2
• Calculated formula: C30 H16 S2
• SMILES: s1c2c(sc3cc4cc5ccccc5cc4cc23)c2cc3cc4ccccc4cc3cc12
• Title of publication: Dianthra[2,3-b:2',3'-f]thieno[3,2-b]thiophene (DATT): Synthesis, Characterization, and FET Characteristics of New π-Extended Heteroarene with Eight Fused Aromatic Rings
• Authors of publication: Kazuki Niimi; Shoji Shinamura; Itaru Osaka; Eigo Miyazaki; Kazuo Takimiya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8732 - 8739
• a: 6.259 ± 0.003 Å
• b: 7.569 ± 0.003 Å
• c: 20.826 ± 0.009 Å
• α: 90 ± 0.001°
• β: 92.781 ± 0.001°
• γ: 90 ± 0.001°
• Cell volume: 985.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No