Information card for entry 1515767

Structure parameters

• Common name: 3,10-DMeDNTT
• Chemical name: 3,10-DMeDNTT
• Formula: C24 H16 S2
• Calculated formula: C24 H16 S2
• SMILES: Cc1ccc2c(c1)cc1c(c2)sc2c1sc1c2cc2c(c1)ccc(c2)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: 6.148 ± 0.002 Å
• b: 7.535 ± 0.003 Å
• c: 18.559 ± 0.007 Å
• α: 90°
• β: 97.924 ± 0.001°
• γ: 90°
• Cell volume: 851.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No