Information card for entry 7236121

Structure parameters

• Formula: C79 H18 O2 S6
• Calculated formula: C79 H18 O2 S6
• Title of publication: Beyond PCBM: methoxylated 1,4-bisbenzyl[60]fullerene adducts for efficient organic solar cells
• Authors of publication: Huang, Shaohua; Zhang, Guangye; Knutson, Nicholas S.; Fontana, Matthew T.; Huber, Rachel C.; Ferreira, Amy S.; Tolbert, Sarah H.; Schwartz, Benjamin J.; Rubin, Yves
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2016
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 416
• a: 9.9843 ± 0.0011 Å
• b: 12.0891 ± 0.0013 Å
• c: 21.21 ± 0.002 Å
• α: 81.7599 ± 0.0014°
• β: 81.9494 ± 0.0014°
• γ: 73.6137 ± 0.0013°
• Cell volume: 2417.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0876
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.1887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No