Information card for entry 1555302

Structure parameters

• Formula: C76 H92 S14
• Calculated formula: C76 H92 S14
• Title of publication: Highly efficient fullerene and non-fullerene based ternary organic solar cells incorporating a new tetrathiocin-cored semiconductor
• Authors of publication: Krishnan Jagadamma, Lethy; Taylor, Rupert G. D.; Kanibolotsky, Alexander L.; Sajjad, Muhammad Tariq; Wright, Iain A.; Horton, Peter N.; Coles, Simon J.; Samuel, Ifor D. W.; Skabara, Peter J.
• Journal of publication: Sustainable Energy & Fuels
• Year of publication: 2019
• Journal volume: 3
• Journal issue: 8
• Pages of publication: 2087
• a: 16.8658 ± 0.0008 Å
• b: 24.1932 ± 0.0007 Å
• c: 9.164 ± 0.0005 Å
• α: 90°
• β: 100.116 ± 0.005°
• γ: 90°
• Cell volume: 3681.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1716
• Weighted residual factors for all reflections included in the refinement: 0.2043
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No