Information card for entry 1552786

Structure parameters

• Common name: C60.4tetrachloroethene
• Formula: C68 Cl16
• Calculated formula: C68 Cl16
• 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: 10.0815 ± 0.0012 Å
• b: 10.1807 ± 0.0012 Å
• c: 13.4349 ± 0.0016 Å
• α: 70.5601 ± 0.0016°
• β: 68.6395 ± 0.0016°
• γ: 79.8573 ± 0.0017°
• Cell volume: 1208.6 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No