Information card for entry 1515766

Structure parameters

• Common name: 2,8-DMeDNTT
• Chemical name: 2,8-DMeDNTT
• Formula: C24 H16 S2
• Calculated formula: C24 H16 S2
• SMILES: s1c2cc3cc(ccc3cc2c2sc3cc4cc(ccc4cc3c12)C)C
• Title of publication: Unique three-dimensional (3D) molecular array in dimethyl-DNTT crystals: a new approach to 3D organic semiconductors
• Authors of publication: Kang, Myeong Jin; Yamamoto, Tatsuya; Shinamura, Shoji; Miyazaki, Eigo; Takimiya, Kazuo
• Journal of publication: Chemical Science
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 179
• a: 11.686 ± 0.012 Å
• b: 7.737 ± 0.007 Å
• c: 10.674 ± 0.011 Å
• α: 90°
• β: 114.187 ± 0.005°
• γ: 90°
• Cell volume: 880.4 ± 1.5 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: 0.1027
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No