Information card for entry 1544041

Structure parameters

• Chemical name: Dithienylbenzenedithiophene bis(platinum bisacetylide)
• Formula: C86 H126 P4 Pt2 S4
• Calculated formula: C86 H126 P4 Pt2 S4
• Title of publication: A “roller-wheel” Pt-containing small molecule that outperforms its polymer analogs in organic solar cells
• Authors of publication: He, Wenhan; Livshits, Maksim Y.; Dickie, Diane A.; Yang, Jianzhong; Quinnett, Rachel; Rack, Jeffrey J.; Wu, Qin; Qin, Yang
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 5798
• a: 12.7253 ± 0.0004 Å
• b: 8.8911 ± 0.0003 Å
• c: 37.7183 ± 0.0012 Å
• α: 90°
• β: 94.23 ± 0.002°
• γ: 90°
• Cell volume: 4255.9 ± 0.2 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 2 K
• Number of distinct elements: 5
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No