Information card for entry 4511668

Structure parameters

• Formula: C160 H138
• Calculated formula: C160 H138
• Title of publication: Cocrystallization of C60or C70with the Bowl-Shaped Hydrocarbon Hexakis[(E)-3,3-dimethyl-1-butenyl]benzene To Form Chains of Clamshell Assemblies
• Authors of publication: Ghiassi, Kamran B.; Chen, Susanne Y.; Prinz, Peter; de Meijere, Armin; Olmstead, Marilyn M.; Balch, Alan L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4005
• a: 13.3072 ± 0.0005 Å
• b: 20.3766 ± 0.0008 Å
• c: 21.6407 ± 0.0008 Å
• α: 73.832 ± 0.002°
• β: 83.605 ± 0.002°
• γ: 83.898 ± 0.002°
• Cell volume: 5583.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.08
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No