Information card for entry 7058085

Structure parameters

• Common name: no
• Chemical name: salt of negatively charged C70 dimer with cryptand[2.2.2] potassium, n-hexane/o-dichlobenzene solvate
• Formula: C194 H91.5 Cl4.5 K2 N4 O12
• Calculated formula: C194 H91.5 Cl4.5 K2 N4 O12
• Title of publication: Negatively charged singly-bonded dimers of C1-[C70(CF3)10] and bare C70 fullerene
• Authors of publication: Konarev, Dmitri V.; Khasanov, Salavat S.; Goryunkov, Alexey A.; Troyanov, Sergey I.; Brotsman, Victor A.; Ioffe, Ilya N.; Lyubovskaya, Rimma N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2726
• a: 27.204 ± 0.0003 Å
• b: 19.6028 ± 0.0002 Å
• c: 24.425 ± 0.0003 Å
• α: 90°
• β: 103.692 ± 0.001°
• γ: 90°
• Cell volume: 12655.1 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No