Information card for entry 1575281

Structure parameters

• Formula: C28 H20 O4
• Calculated formula: C28 H20 O4
• Title of publication: Extension of the π-conjugated core of methylchalcogenolated polycyclic aromatic hydrocarbons: synthesis and characterization of 1,4,7,10-tetrakis(methylthio)- and tetramethoxy-coronene.
• Authors of publication: Pal, Prasanta; Bulgarevich, Kirill; Hanaki, Ryota; Kawabata, Kohsuke; Takimiya, Kazuo
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 34
• Pages of publication: 15368 - 15377
• a: 10.9191 ± 0.0004 Å
• b: 13.1598 ± 0.0006 Å
• c: 13.7566 ± 0.0005 Å
• α: 90°
• β: 102.816 ± 0.003°
• γ: 90°
• Cell volume: 1927.48 ± 0.13 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No