Information card for entry 1552792

Structure parameters

• Common name: C60.2tetrachloroethene
• Formula: C64 Cl8
• Calculated formula: C64 Cl8
• Title of publication: Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C₆₀ Reveal the Intermolecular Interactions between the Component Molecules.
• Authors of publication: Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 50
• Pages of publication: 9626 - 9636
• a: 16.0981 ± 0.0012 Å
• b: 11.4891 ± 0.0009 Å
• c: 10.2043 ± 0.0008 Å
• α: 90°
• β: 102.026 ± 0.0011°
• γ: 90°
• Cell volume: 1845.9 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No