Information card for entry 1552787

Structure parameters

• Common name: C60.4tetrachloroethene
• Formula: C68 Cl16
• Calculated formula: C68 Cl16
• SMILES: c12c3c4c5c6c1c1c7c8c6c6c5c5c9c4c4c3c3c%10c2c1c1c2c%10c%10c3c3c4c4c9c9c%11c%12c%13c%14c%15c%16c%17c%13c%11c4c3c%17c%10c%16c2c2c%15c3c%14c4c%12c(c59)c6c4c8c3c7c12.C(=C(Cl)Cl)(Cl)Cl.ClC(=C(Cl)Cl)Cl.C(=C(Cl)Cl)(Cl)Cl.C(=C(Cl)Cl)(Cl)Cl
• 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: 10.093 ± 0.002 Å
• b: 10.189 ± 0.002 Å
• c: 13.214 ± 0.003 Å
• α: 102.27 ± 0.03°
• β: 111.08 ± 0.03°
• γ: 100.52 ± 0.03°
• Cell volume: 1187.9 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No