Information card for entry 1518080

Structure parameters

• Formula: C48 H50 S2
• Calculated formula: C48 H50 S2
• SMILES: S(Sc1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Diaryldichalcogenide radical cations
• Authors of publication: Mallow, Ole; Khanfar, Monther A.; Malischewski, Moritz; Finke, Pamela; Hesse, Malte; Lork, Enno; Augenstein, Timo; Breher, Frank; Harmer, Jeffrey R.; Vasilieva, Nadezhda V.; Zibarev, Andrey; Bogomyakov, Artem S.; Seppelt, Konrad; Beckmann, Jens
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 497
• a: 15.695 ± 0.003 Å
• b: 15.264 ± 0.002 Å
• c: 16.274 ± 0.002 Å
• α: 90°
• β: 93.45 ± 0.01°
• γ: 90°
• Cell volume: 3891.7 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.101
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No