Information card for entry 1575285

Structure parameters

• Formula: C26 H20 O4
• Calculated formula: C26 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: 10.9983 ± 0.0003 Å
• b: 18.9426 ± 0.0004 Å
• c: 19.1861 ± 0.0003 Å
• α: 86.1432 ± 0.0016°
• β: 75.6762 ± 0.0019°
• γ: 79.232 ± 0.002°
• Cell volume: 3803.78 ± 0.15 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 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: 0.0672
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No