Information card for entry 7103879

Structure parameters

• Common name: Phenyl-C61-Butyric acid Methyl ester (PCBM)
• Chemical name: Methyl 5-(3'H-cyclopropa[1,9](C60-Ih)[5,6]fullerenyl)-5-phenylpentanoate.
• Formula: C78 H18 Cl2 O2
• Calculated formula: C78 H18 Cl2 O2
• SMILES: O=C(OC)CCCC1(C23C41c1c5c6c2c2c7c3c3c8c4c4c1c1c9c5c5c6c6c2c2c%10c7c7c3c3c8c8c4c4c1c1c9c9c5c5c6c2c2c6c%10c7c7c3c3c8c4c4c1c1c9c5c2c2c1c4c3c7c62)c1ccccc1.Clc1c(Cl)cccc1
• Title of publication: Influence of the solvent on the crystal structure of PCBM and the efficiency of MDMO-PPV:PCBM "plastic" solar cells
• Authors of publication: Rispens, Minze T.; Meetsma, Auke; Rittberger, Roman; Brabec, Christoph J.; Sariciftci, N. Serdar; Hummelen, Jan C.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 17
• Pages of publication: 2116 - 2118
• a: 13.7565 ± 0.0009 Å
• b: 16.634 ± 0.001 Å
• c: 19.077 ± 0.001 Å
• α: 90°
• β: 105.289 ± 0.001°
• γ: 90°
• Cell volume: 4210.8 ± 0.4 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.1084
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0621
• Weighted residual factors for all reflections included in the refinement: 0.0701
• Goodness-of-fit parameter for all reflections included in the refinement: 0.687
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No