Information card for entry 1502103

Structure parameters

• Formula: C67 H92 B4 N2 O15
• Calculated formula: C67 H92 B4 N2 O15
• SMILES: B1(c2cc3c4c5c2C(=O)N(C(=O)c5c(B2OC(C)(C)C(C)(C)O2)cc4c2cc(B4OC(C)(C)C(C)(C)O4)c4c5c(c(B6OC(C)(C)C(C)(C)O6)cc3c25)C(=O)N(C4=O)C(CC)CC)C(CC)CC)OC(C)(C)C(C)(C)O1.C(=O)(C)C.CC(=O)C.CC(=O)C
• Title of publication: Iridium-catalyzed direct tetraborylation of perylene bisimides.
• Authors of publication: Teraoka, Takuro; Hiroto, Satoru; Shinokubo, Hiroshi
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2532 - 2535
• a: 11.01 ± 0.005 Å
• b: 18.968 ± 0.008 Å
• c: 33.023 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6896 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2252
• Residual factor for significantly intense reflections: 0.0918
• Weighted residual factors for significantly intense reflections: 0.224
• Weighted residual factors for all reflections included in the refinement: 0.3186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No