Information card for entry 1504284

Structure parameters

• Formula: C76 H86 F12 N6 O18 S4
• Calculated formula: C76 H86 F12 N6 O18 S4
• Title of publication: Synthesis of arylated perylene bisimides through C-H bond cleavage under ruthenium catalysis.
• Authors of publication: Nakazono, Satomi; Easwaramoorthi, Shanmugam; Kim, Dongho; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 23
• Pages of publication: 5426 - 5429
• a: 6.815 ± 0.004 Å
• b: 14.674 ± 0.01 Å
• c: 20.572 ± 0.01 Å
• α: 70.543 ± 0.019°
• β: 80.424 ± 0.018°
• γ: 84.6 ± 0.02°
• Cell volume: 1911 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.199
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No