Information card for entry 1558390

Structure parameters

• Formula: C60 H76 F2 S2 Si2
• Calculated formula: C60 H76 F2 S2 Si2
• Title of publication: Conversion between Triplet Pair States is Controlled by Molecular Coupling in Pentadithiophene Thin Films
• Authors of publication: Pace, Natalie; Rugg, Brandon K.; Chang, Christopher H.; Reid, Obadiah; Thorley, Karl J.; Parkin, Sean R.; Anthony, John E.; Johnson, Justin C.
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 9.0185 ± 0.0002 Å
• b: 11.1498 ± 0.0002 Å
• c: 13.696 ± 0.0003 Å
• α: 84.062 ± 0.001°
• β: 89.316 ± 0.001°
• γ: 81.541 ± 0.001°
• Cell volume: 1354.9 ± 0.05 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0833
• Weighted residual factors for significantly intense reflections: 0.2428
• Weighted residual factors for all reflections included in the refinement: 0.2655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No