Information card for entry 1504281

Structure parameters

• Formula: C60 H44 Br4 Cl6 N2 O4
• Calculated formula: C60 H44 Br4 Cl6 N2 O4
• SMILES: Brc1ccc(c2c3c4c5c(c2)c2c6c(cc(c7c6c(c(c2)c2ccc(Br)cc2)C(=O)N(C7=O)C(CC)CC)c2ccc(Br)cc2)c5cc(c4C(=O)N(C3=O)C(CC)CC)c2ccc(Br)cc2)cc1.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 18.099 ± 0.004 Å
• b: 8.285 ± 0.003 Å
• c: 19.042 ± 0.005 Å
• α: 90°
• β: 105.218 ± 0.009°
• γ: 90°
• Cell volume: 2755.2 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1006
• Residual factor for significantly intense reflections: 0.0727
• Weighted residual factors for significantly intense reflections: 0.215
• Weighted residual factors for all reflections included in the refinement: 0.2335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No