Information card for entry 7106934

Structure parameters

• Chemical name: PCBM
• Formula: C146 H28 O3 S2
• Calculated formula: C146 H28 O3 S2
• Title of publication: Relationship between crystal packing and high electron mobility in the single crystal of thienyl-substituted methanofullerene
• Authors of publication: Jung Hee Choi; Tatsuhiko Honda; Shu Seki; Shunichi Fukuzumi
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 11213
• a: 10.274 ± 0.002 Å
• b: 19.101 ± 0.004 Å
• c: 19.342 ± 0.004 Å
• α: 90 ± 0.0009°
• β: 91.6161 ± 0.0009°
• γ: 90 ± 0.0009°
• Cell volume: 3794.2 ± 1.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.1019
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No