Information card for entry 7210622

Structure parameters

• Formula: C73 H10 N4 O S2
• Calculated formula: C73 H10 N4 O S2
• SMILES: S=C=S.O=C(N1N=C(c2ncccc2)C23C41c1c5c6c7C4c4c8C2c2c9c%10c3c1c1c3c5c5c6c6c%11c%12c%13c(c%14c8c2c2c8c9c9c%10c1c1c3c3c5c5c%10c3c3c1c9c1c8c8c2c%14c%13c2c(c%10c(c82)c31)c%12c65)c4c7%11)c1ncccc1
• Title of publication: A pyridine-functionalized pyrazolinofullerene used as a buffer layer in polymer solar cells.
• Authors of publication: Yang, Pingao; Chen, Shan; Liu, Yu; Xiao, Zuo; Ding, Liming
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 40
• Pages of publication: 17076 - 17078
• a: 10.118 ± 0.003 Å
• b: 13.083 ± 0.003 Å
• c: 16.308 ± 0.005 Å
• α: 79.427 ± 0.011°
• β: 89.959 ± 0.013°
• γ: 69.619 ± 0.009°
• Cell volume: 1984.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1351
• Residual factor for significantly intense reflections: 0.1241
• Weighted residual factors for significantly intense reflections: 0.315
• Weighted residual factors for all reflections included in the refinement: 0.3271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No