Information card for entry 4513990

Structure parameters

• Formula: C30 H30 O4 P2
• Calculated formula: C30 H30 O4 P2
• SMILES: P(c1ccc(OC)cc1)(/C=C\P(c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1
• Title of publication: Iron/Zinc-Co-catalyzed Directed Arylation and Alkenylation of C(sp3)‒H Bonds with Organoborates
• Authors of publication: Ilies, Laurean; Itabashi, Yuki; Shang, Rui; Nakamura, Eiichi
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Pages of publication: 89
• a: 24.0185 ± 0.0009 Å
• b: 5.3968 ± 0.0002 Å
• c: 20.965 ± 0.0006 Å
• α: 90°
• β: 94.688 ± 0.002°
• γ: 90°
• Cell volume: 2708.46 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.2505
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.2531
• Weighted residual factors for all reflections included in the refinement: 0.3251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No