Information card for entry 7201066

Structure parameters

• Chemical name: FeC60C6H4nBu5Cp
• Formula: C115 H70 Fe
• Calculated formula: C115 H70 Fe
• SMILES: [Fe]12345678([c]9%10[c]%111[c]12[c]23[c]49C3(c4c9C2(c2c%12C1(c1c%13C%11(c%11c%14C%10(c%10c3c3c4c4c%15c9c2c2c9c%12c1c1c%12c%13c%11c%11c%13c%14c%10c%10c3c3c4c4c%15c2c2c9c1c1c%12c%11c9c%13c%10c3c3c9c1c2c43)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)c1ccc(cc1)CCCC)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Penta(organo)[60]fullerenes as acceptors for organic photovoltaic cells
• Authors of publication: Niinomi, Takaaki; Matsuo, Yutaka; Hashiguchi, Masahiko; Sato, Yoshiharu; Nakamura, Eiichi
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2009
• Journal volume: 19
• Journal issue: 32
• Pages of publication: 5804
• a: 13.199 ± 0.003 Å
• b: 13.809 ± 0.0019 Å
• c: 20.867 ± 0.004 Å
• α: 93.792 ± 0.01°
• β: 99.24 ± 0.009°
• γ: 103.551 ± 0.011°
• Cell volume: 3628.1 ± 1.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2025
• Weighted residual factors for all reflections included in the refinement: 0.2359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No