Information card for entry 1552790

Structure parameters

• Common name: C60 . 3 C6H6
• Formula: C78 H18
• Calculated formula: C78 H18
• 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: 13.5271 ± 0.0019 Å
• b: 9.9838 ± 0.0014 Å
• c: 16.017 ± 0.002 Å
• α: 90°
• β: 109.108 ± 0.002°
• γ: 90°
• Cell volume: 2043.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No