Information card for entry 1565588

Structure parameters

• Formula: C45 H20 B3 F20 Fe N5
• Calculated formula: C45 H20 B3 F20 Fe N5
• SMILES: [Fe]123456789[c]%10([cH]3[cH]2[cH]1[cH]4%10)[BH]1[n]2n([B]([n]3n1ccc3)([n]1ccccc1)[c]15[cH]8[cH]7[cH]6[cH]91)ccc2.[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: 12.5255 ± 0.0004 Å
• b: 19.1507 ± 0.0009 Å
• c: 18.4469 ± 0.0006 Å
• α: 90°
• β: 106.913 ± 0.003°
• γ: 90°
• Cell volume: 4233.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No