Information card for entry 1557445

Structure parameters

• Formula: C14 H8 S2
• Calculated formula: C14 H8 S2
• Title of publication: “Disrupt and induce” intermolecular interactions to rationally design organic semiconductor crystals: from herringbone to rubrene-like pitched π-stacking
• Authors of publication: Wang, Chengyuan; Hashizume, Daisuke; Nakano, Masahiro; Ogaki, Takuya; Takenaka, Hiroyuki; Kawabata, Kohsuke; Takimiya, Kazuo
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 1573 - 1580
• a: 5.8903 ± 0.0003 Å
• b: 7.8065 ± 0.0004 Å
• c: 11.6922 ± 0.0006 Å
• α: 90.458 ± 0.003°
• β: 101.223 ± 0.003°
• γ: 93.037 ± 0.003°
• Cell volume: 526.52 ± 0.05 ų
• Cell temperature: 223 K
• Ambient diffraction temperature: 223.15 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1962
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No