Information card for entry 1565587

Structure parameters

• Formula: C40 H15 B3 F20 Fe N4
• Calculated formula: C40 H15 B3 F20 Fe N4
• SMILES: [Fe]123456789%10[B]%11([n]%12n([BH](n%13[n]%11ccc%13)[c]%111[cH]2[cH]3[cH]4[cH]5%11)ccc%12)[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: 46.3281 ± 0.0016 Å
• b: 18.1515 ± 0.0006 Å
• c: 14.1178 ± 0.0005 Å
• α: 90°
• β: 105.884 ± 0.003°
• γ: 90°
• Cell volume: 11418.7 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No