Information card for entry 1571786

Structure parameters

• Chemical name: 1,3,7-Tri-tert-butylpyrene
• Formula: C28 H34
• Calculated formula: C28 H34
• Title of publication: Visible-light-induced direct C-H alkylation of polycyclic aromatic hydrocarbons with alkylsulfones.
• Authors of publication: Ohtsuka, Motoo; Ghosh, Koushik; Yim, Jacky C.-H.; Sotome, Hikaru; Okamoto, Tsubasa; Suda, Kayo; Kobori, Yasuhiro; Yokogawa, Daisuke; Miyasaka, Hiroshi; Crudden, Cathleen M.; Nambo, Masakazu
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 10592 - 10599
• a: 9.5389 ± 0.0012 Å
• b: 28.047 ± 0.004 Å
• c: 16.886 ± 0.002 Å
• α: 90°
• β: 99.148 ± 0.004°
• γ: 90°
• Cell volume: 4460.2 ± 1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 2
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No