Information card for entry 7060169

Structure parameters

• Chemical name: salt of singly-bonded fullerene (C60-)2 dimer with methylviologen radical cations, dichlorobenzene-benzene solvate
• Formula: C162 H41 Cl5 N4
• Calculated formula: C162 H41 Cl5 N4
• Title of publication: Reversible dissociation of singly-bonded (C60−)2 dimers in (MV˙+)2(C60−)2·solvent salt containing paramagnetic methyl viologen MV˙+ radical cations
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Obraztsov, Oleg A.; Otsuka, Akihiro; Yamochi, Hideki; Kitagawa, Hiroshi; Lyubovskaya, Rimma N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 1163 - 1167
• a: 9.895 ± 0.0006 Å
• b: 14.1098 ± 0.001 Å
• c: 17.6549 ± 0.0014 Å
• α: 98.039 ± 0.006°
• β: 91.161 ± 0.006°
• γ: 110.473 ± 0.006°
• Cell volume: 2280.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1613
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2642
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No