Information card for entry 7055316

Structure parameters

• Formula: C86 H23 N P
• Calculated formula: C86 H23 N P
• 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: 12.725 ± 0.003 Å
• b: 13.759 ± 0.002 Å
• c: 15.056 ± 0.002 Å
• α: 100.102 ± 0.015°
• β: 112.513 ± 0.018°
• γ: 90.15 ± 0.015°
• Cell volume: 2390.3 ± 0.8 ų
• Cell temperature: 250.1 ± 0.2 K
• Ambient diffraction temperature: 250.1 ± 0.2 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: 0.2825
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.2423
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No