Information card for entry 4109000

Structure parameters

• Formula: C60 H52 O6
• Calculated formula: C60 H52 O6
• SMILES: O(C)c1cccc(C(C#Cc2ccc(cc2)C#CC(c2cc(OC)ccc2)(c2cc(OC)ccc2)c2cc(OC)ccc2)(c2cc(OC)ccc2)c2cc(OC)ccc2)c1.c1ccccc1
• Title of publication: Rotational Dynamics in a Crystalline Molecular Gyroscope by Variable-Temperature 13C NMR,2H NMR, X-Ray Diffraction, and Force Field Calculations
• Authors of publication: Tinh-Alfredo V. Khuong; Hung Dang; Peter D. Jarowski; Emily F. Maverick; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 839 - 845
• a: 6.9849 ± 0.001 Å
• b: 10.1656 ± 0.0015 Å
• c: 17.697 ± 0.003 Å
• α: 77.32 ± 0.002°
• β: 82.054 ± 0.002°
• γ: 73.833 ± 0.002°
• Cell volume: 1173.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1348
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No