Information card for entry 7124361

Structure parameters

• Chemical name: [70]fullerene chloride toluene solvate
• Formula: C86.44 H18.78 Cl26.3
• Calculated formula: C86.4346 H6.7824 Cl26.3044
• Title of publication: Fused-pentagon C70Cl26 obtained via chlorination-promoted Stone‒Wales cage transformations of C70
• Authors of publication: Brotsman, Victor A.; Kemnitz, Erhard; Troyanov, Sergey I.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 13.2571 ± 0.0009 Å
• b: 17.5409 ± 0.0008 Å
• c: 15.084 ± 0.0007 Å
• α: 90°
• β: 101.831 ± 0.004°
• γ: 90°
• Cell volume: 3433.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.895 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No