Information card for entry 7055315

Structure parameters

• Common name: no
• Chemical name: fullerene C60 salt with triphenylmethylphosphonium cations, benzonitrile solvate
• Formula: C172 H46 N2 P2
• Calculated formula: C172 H46 N2 P2
• Title of publication: Effective magnetic coupling with strong spin frustration in (Ph3MeP+)(C60•) and reversible C60• dimerization in (Ph3MeP+)(C60•)C6H5CN . Effect of solvent on structure and properties
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Kuz`min, Alexey V.; Otsuka, Akihiro; Yamochi, Hideki; Saito, Gunzi; Lyubovskaya, Rimma N.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• a: 12.576 ± 0.0018 Å
• b: 13.8505 ± 0.0017 Å
• c: 15.035 ± 0.002 Å
• α: 101.006 ± 0.011°
• β: 113.801 ± 0.013°
• γ: 90.849 ± 0.011°
• Cell volume: 2339.7 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1885
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No