Information card for entry 7129615

Structure parameters

• Formula: C62 H96 O4 S2
• Calculated formula: C62 H96 O4 S2
• SMILES: S1(=O)c2sc(cc2CCCCCC1)c1cc2c(cc(c3cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)cc2)cc1
• Title of publication: Late-Stage Modification of π-Electron Systems Based on Asymmetric Oxidation of a Medium-Sized Sulfur-Containing Ring
• Authors of publication: Hayakawa, Masahiro; Horike, Satoshi; Hijikata, Yuh; Yasui, Kosuke; Yamaguchi, Shigehiro; Fukazawa, Aiko
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.2061 ± 0.0002 Å
• b: 10.2572 ± 0.0002 Å
• c: 33.991 ± 0.001 Å
• α: 90°
• β: 93.477 ± 0.003°
• γ: 90°
• Cell volume: 2855.81 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No