Information card for entry 4108898

Structure parameters

• Formula: C102 H43
• Calculated formula: C102 H43
• SMILES: C12C3=C4C5=C1C1(c6cccc(c6)C)c6c7C5(c5cccc(C)c5)c5c8C4(c4cccc(C)c4)c4c9C3(c3cc(ccc3)C)c3c%10C2(c2cccc(C)c2)c2c1c1c%11c%12c2c%10c2c%10c3c9c3c9c4c8c4c8c5c7c5c(c61)c1c%11c6c%12c2c2c7c6c6c1c5c8c1c6c7c(c3c%102)c9c41.c1ccc(cc1)C
• 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: 16.469 ± 0.003 Å
• b: 18.464 ± 0.003 Å
• c: 38.87 ± 0.007 Å
• α: 90°
• β: 92.545 ± 0.002°
• γ: 90°
• Cell volume: 11808 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• 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: 0.1632
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No