Information card for entry 1505994

Structure parameters

• Common name: 6,13-Bis(methylthio)pentacene
• Chemical name: 6,13-Bis(methylthio)pentacene
• Formula: C24 H18 S2
• Calculated formula: C24 H18 S2
• SMILES: CSc1c2cc3ccccc3cc2c(c2c1cc1ccccc1c2)SC
• Title of publication: Synthesis and cofacial pi-stacked packing arrangement of 6,13-bis(alkylthio)pentacene.
• Authors of publication: Kobayashi, Kenji; Shimaoka, Reishi; Kawahata, Masatoshi; Yamanaka, Masamichi; Yamaguchi, Kentaro
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 2385 - 2388
• a: 5.1281 ± 0.0009 Å
• b: 17.586 ± 0.003 Å
• c: 9.3323 ± 0.0016 Å
• α: 90°
• β: 95.199 ± 0.002°
• γ: 90°
• Cell volume: 838.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1047
• Weighted residual factors for all reflections included in the refinement: 0.1126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No