Information card for entry 1543265

Structure parameters

• Chemical name: compound 2
• Formula: C102.5 H38 O4 S7
• Calculated formula: C102.5 H38 O4 S7
• Title of publication: Development of isomer-free fullerene bisadducts for efficient polymer solar cells
• Authors of publication: Xiao, Zuo; Geng, Xinjian; He, Dan; Jia, Xue; Ding, Liming
• Journal of publication: Energy Environ. Sci.
• Year of publication: 2016
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 2114
• a: 12.422 ± 0.004 Å
• b: 16.732 ± 0.006 Å
• c: 18.496 ± 0.006 Å
• α: 106.88 ± 0.005°
• β: 94.237 ± 0.003°
• γ: 108.521 ± 0.003°
• Cell volume: 3429 ± 2 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1248
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.279
• Weighted residual factors for all reflections included in the refinement: 0.2971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No