Information card for entry 4519289

Structure parameters

• Formula: C32 H40 B2 F3 Fe N O6
• Calculated formula: C32 H40 B2 F3 Fe N O6
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)c1ccc(C(F)(F)F)cc1)[cH]1[c]5([c]6(B2OC(C(O2)(C)C)(C)C)[cH]7[cH]81)C1=[O][B]2(OC(C(O2)(C)C)(C)C)CN1OC
• Title of publication: Chiral Bidentate Boryl Ligand-Enabled Iridium-Catalyzed Enantioselective Dual C–H Borylation of Ferrocenes: Reaction Development and Mechanistic Insights
• Authors of publication: Zou, Xiaoliang; Li, Yinwu; Ke, Zhuofeng; Xu, Senmiao
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 1830 - 1840
• a: 11.6087 ± 0.0002 Å
• b: 12.4217 ± 0.0002 Å
• c: 22.4749 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3240.88 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.02 K
• Number of distinct elements: 7
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No