Information card for entry 4003112

Structure parameters

• Formula: C72 H102 S8
• Calculated formula: C72 H102 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: 9.9871 ± 0.0003 Å
• b: 17.3749 ± 0.0005 Å
• c: 38.6301 ± 0.0011 Å
• α: 90°
• β: 90.422 ± 0.0012°
• γ: 90°
• Cell volume: 6703.1 ± 0.3 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 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: 0.1225
• Residual factor for significantly intense reflections: 0.0913
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.2011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No