Information card for entry 4108901

Structure parameters

• Formula: C96 H34 S2
• Calculated formula: C96 H34 S2
• Title of publication: Self-Assembling Fullerenes for Improved Bulk-Heterojunction Photovoltaic Devices
• Authors of publication: Robert D. Kennedy; Alexander L. Ayzner; Darcy D. Wanger; Christopher T Day; Merissa Halim; Saeed I. Khan; Sarah H. Tolbert; Benjamin J. Schwartz; Yves Rubin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17290 - 17292
• a: 18.311 ± 0.005 Å
• b: 17.969 ± 0.004 Å
• c: 17.344 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5707 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No