Information card for entry 7129608

Structure parameters

• Common name: TN-Ant
• Formula: C24 H22 S2
• Calculated formula: C24 H22 S2
• SMILES: s1c(c2cc3c(cc4c(c3)cccc4)cc2)cc2c1SCCCCCC2
• 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: 17.5384 ± 0.0003 Å
• b: 11.5092 ± 0.0002 Å
• c: 9.5134 ± 0.0002 Å
• α: 90°
• β: 102.451 ± 0.002°
• γ: 90°
• Cell volume: 1875.14 ± 0.06 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No