Information card for entry 4027408

Structure parameters

• Formula: C37 H32 F6
• Calculated formula: C37 H32 F6
• Title of publication: Ir-Catalyzed Direct Borylation at the 4-Position of Pyrene
• Authors of publication: Zhiqiang Liu; Yuanyuan Wang; Ying Chen; Jie Liu; Qi Fang; Christian Kleeberg; Todd B. Marder
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7124 - 7128
• a: 6.9096 ± 0.0005 Å
• b: 28.792 ± 0.002 Å
• c: 16.0491 ± 0.0012 Å
• α: 90°
• β: 99.82 ± 0.004°
• γ: 90°
• Cell volume: 3146 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1922
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1807
• Weighted residual factors for all reflections included in the refinement: 0.2505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No