Information card for entry 7129609

Structure parameters

• Common name: rac-oxTN-Pyrene
• Formula: C26 H22 O S2
• Calculated formula: C26 H22 O S2
• SMILES: s1c(cc2c1S(=O)CCCCCC2)c1ccc2ccc3cccc4ccc1c2c34
• 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: 9.0966 ± 0.0002 Å
• b: 10.4919 ± 0.0002 Å
• c: 11.1191 ± 0.0002 Å
• α: 91.463 ± 0.001°
• β: 91.368 ± 0.002°
• γ: 111.185 ± 0.002°
• Cell volume: 988.55 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No