Information card for entry 4030379

Structure parameters

• Formula: C40 H54 B4 O8
• Calculated formula: C40 H54 B4 O8
• SMILES: B1(c2cc3cc(B4OC(C)(C)C(O4)(C)C)c4c5c3c(c2)c(B2OC(C)(C)C(O2)(C)C)cc5cc(B2OC(C)(C)C(O2)(C)C)c4)OC(C)(C)C(O1)(C)C
• Title of publication: Iridium-Catalyzed Borylation of Pyrene: Irreversibility and the Influence of Ligand on Selectivity.
• Authors of publication: Ji, Lei; Fucke, Katharina; Bose, Shubhankar Kumar; Marder, Todd B.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 661
• a: 11.952 ± 0.003 Å
• b: 11.32 ± 0.003 Å
• c: 15.039 ± 0.003 Å
• α: 90°
• β: 106.308 ± 0.007°
• γ: 90°
• Cell volume: 1952.9 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.2476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0485
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No