Information card for entry 1508569

Structure parameters

• Formula: C77 H14 O4 S2
• Calculated formula: C77 H14 O4 S2
• SMILES: C12(C3(c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41)OC(=O)c1c(cccc1C)C)OC(=O)c1ccccc1.S=C=S
• Title of publication: FeCl3-mediated synthesis of fullerenyl esters as low-LUMO acceptors for organic photovoltaic devices.
• Authors of publication: Hashiguchi, Masahiko; Obata, Naoki; Maruyama, Masashi; Yeo, Kee Sheng; Ueno, Takao; Ikebe, Tomohiko; Takahashi, Isao; Matsuo, Yutaka
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3276 - 3279
• a: 9.898 ± 0.0003 Å
• b: 15.7352 ± 0.0004 Å
• c: 27.3241 ± 0.0007 Å
• α: 90°
• β: 98.3298 ± 0.0015°
• γ: 90°
• Cell volume: 4210.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1457
• Residual factor for significantly intense reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.276
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Duplicate of: 1507827
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No