Information card for entry 4025243

Structure parameters

• Common name: DPh-NDT
• Chemical name: DPh-NDT
• Formula: C26 H16 S2
• Calculated formula: C26 H16 S2
• SMILES: c12c3ccc4cc(c5ccccc5)sc4c3ccc2cc(c2ccccc2)s1
• Title of publication: Synthesis, Properties, Crystal Structures, and Semiconductor Characteristics of Naphtho[1,2-b:5,6-b']dithiophene and -diselenophene Derivatives
• Authors of publication: Shoji Shinamura; Eigo Miyazaki; Kazuo Takimiya
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1228 - 1234
• a: 6.823 ± 0.007 Å
• b: 7.355 ± 0.008 Å
• c: 19.05 ± 0.02 Å
• α: 90 ± 0.004°
• β: 90.427 ± 0.004°
• γ: 90 ± 0.004°
• Cell volume: 956 ± 1.7 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0674
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 0.848
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No