Information card for entry 1502177

Structure parameters

• Formula: C40 H58 O2 S2
• Calculated formula: C40 H58 O2 S2
• SMILES: S(Sc1c2C(CC(c2c(O)c2C(CC(c12)(C)C)(C)C)(C)C)(C)C)c1c2C(CC(c2c(O)c2C(CC(c12)(C)C)(C)C)(C)C)(C)C
• Title of publication: Air- and moisture-stable p-monothiobenzoquinones incorporated in an octaalkyl-s-hydrindacene skeleton.
• Authors of publication: Hachiya, Makoto; Ito, Mikinao; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2666 - 2669
• a: 9.585 ± 0.002 Å
• b: 15.461 ± 0.003 Å
• c: 23.811 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3528.6 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No