Information card for entry 7109288

Structure parameters

• Formula: C79 H43 Al2 B2 Cl3 F72 Fe2 N2 O8
• Calculated formula: C79 H43 Al2 B2 Cl3 F72 Fe2 N2 O8
• SMILES: [Fe]12345678([c]9%10[cH]4[cH]3[cH]2[c]19B([n+]1c%10c(cc(c1)C)C)c1ccccc1)[cH]1[cH]8[cH]7[cH]6[cH]51.[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F.ClC(Cl)Cl
• Title of publication: Synthesis and Lewis acid properties of a ferrocene-based planar-chiral borenium cation
• Authors of publication: Jiawei Chen; Roger A. Lalancette; Frieder Jakle
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4893
• a: 15.9616 ± 0.0004 Å
• b: 20.3519 ± 0.0006 Å
• c: 30.5167 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9913.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.076
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No