Information card for entry 7055314

Structure parameters

• Formula: C79 H18 P
• Calculated formula: C79 H18 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: 10.0792 ± 0.0002 Å
• b: 15.6628 ± 0.0003 Å
• c: 26.4166 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4170.35 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No