Information card for entry 1504282

Structure parameters

• Formula: C66 H48 F12 N4 O4
• Calculated formula: C66 H48 F12 N4 O4
• SMILES: FC(F)(F)c1ccc(c2cc3c4c5c2C(=O)N(C(=O)c5c(cc4c2cc(c4c5c(c(cc3c25)c2ccc(cc2)C(F)(F)F)C(=O)N(C4=O)C(CC)CC)c2ccc(cc2)C(F)(F)F)c2ccc(cc2)C(F)(F)F)C(CC)CC)cc1.N#CC.N#CC
• 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: 18.3251 ± 0.0004 Å
• b: 8.2876 ± 0.0002 Å
• c: 18.7323 ± 0.0004 Å
• α: 90°
• β: 103.654 ± 0.001°
• γ: 90°
• Cell volume: 2764.5 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.3364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No