Information card for entry 4003113

Structure parameters

• Formula: C64 H86 S8
• Calculated formula: C64 H86 S8
• Title of publication: Breaking the Bimolecular Crystal: The Effect of Side-Chain Length on Oligothiophene/Fullerene Intercalation
• Authors of publication: Burnett, Edmund K.; Cherniawski, Benjamin P.; Rosa, Stephen J.; Smilgies, Detlef-M.; Parkin, Sean; Briseno, Alejandro L.
• Journal of publication: Chemistry of Materials
• Year of publication: 2018
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2550
• a: 9.8832 ± 0.0003 Å
• b: 17.371 ± 0.0005 Å
• c: 34.8132 ± 0.001 Å
• α: 90°
• β: 91.655 ± 0.0015°
• γ: 90°
• Cell volume: 5974.3 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 3
• 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: 0.1011
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2018
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No