Information card for entry 1565585

Structure parameters

• Formula: C44 H23 B3 F20 Fe N4
• Calculated formula: C44 H23 B3 F20 Fe N4
• SMILES: [Fe]123456789%10[B]%11(n%12[n]([BH](n%13[n]%11c(cc%13C)C)[c]%111[cH]2[cH]3[cH]4[cH]5%11)c(cc%12C)C)[c]16[cH]7[cH]8[cH]9[cH]%101.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: A free boratriptycene-type Lewis superacid
• Authors of publication: Henkelmann, Marcel; Omlor, Andreas; Bolte, Michael; Schunemann, Volker; Lerner, Hans-Wolfram; Noga, Jozef; Hrobarik, Peter; Wagner, Matthias
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.5639 ± 0.0004 Å
• b: 14.7558 ± 0.0006 Å
• c: 16.3919 ± 0.0007 Å
• α: 78.271 ± 0.003°
• β: 89.479 ± 0.003°
• γ: 85.808 ± 0.003°
• Cell volume: 2495.06 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No