Information card for entry 7129613

Structure parameters

• Common name: TN-Pyrene
• Formula: C26 H22 S2
• Calculated formula: C26 H22 S2
• 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: 7.59897 ± 0.00014 Å
• b: 9.8836 ± 0.0002 Å
• c: 14.0367 ± 0.0003 Å
• α: 90.1743 ± 0.0018°
• β: 96.6412 ± 0.0016°
• γ: 110.744 ± 0.0019°
• Cell volume: 978.17 ± 0.04 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No