Information card for entry 1557446

Structure parameters

• Formula: C20 H14 S4
• Calculated formula: C20 H14 S4
• SMILES: c1(csc2c1cc1cc3c(cc1c2)cc1c(csc1c3)SC)SC
• 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: 7.45474 ± 0.00015 Å
• b: 16.2651 ± 0.0003 Å
• c: 6.76866 ± 0.00016 Å
• α: 90°
• β: 90.98 ± 0.002°
• γ: 90°
• Cell volume: 820.59 ± 0.03 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No