Information card for entry 1548378

Structure parameters

• Formula: C60 H33 B Cl6 F24 N2
• Calculated formula: C60 H33 B Cl6 F24 N2
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.[nH+]1c2c(cc3c1cccc3)cccc2.n1c2c(cc3c1cccc3)cccc2
• Title of publication: NMR Study of Solvation Effect on the Geometry of Proton-Bound Homodimers of Increasing Size.
• Authors of publication: Gurinov, Andrei A.; Denisov, Gleb S.; Borissova, Alexandra O.; Goloveshkin, Alexander S.; Greindl, Julian; Limbach, Hans-Heinrich; Shenderovich, Ilya G.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 45
• Pages of publication: 8697 - 8705
• a: 23.4747 ± 0.0014 Å
• b: 18.168 ± 0.001 Å
• c: 17.265 ± 0.0018 Å
• α: 90°
• β: 124.479 ± 0.001°
• γ: 90°
• Cell volume: 6069.8 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No