Information card for entry 7236122

Structure parameters

• Formula: C79 H22 O4 S2
• Calculated formula: C79 H22 O4 S2
• 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: 22.5676 ± 0.0011 Å
• b: 10.4737 ± 0.0005 Å
• c: 19.3379 ± 0.001 Å
• α: 90°
• β: 91.007 ± 0.004°
• γ: 90°
• Cell volume: 4570.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1405
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No