Information card for entry 1544038

Structure parameters

• Formula: C52 H42 N2 O4 S4
• Calculated formula: C45.9293 H28 N1.33333 O3.28 S2.66667
• Title of publication: Donor‒π‒donor type hole transporting materials: marked π-bridge effects on optoelectronic properties, solid-state structure, and perovskite solar cell efficiency
• Authors of publication: Paek, S.; Zimmermann, I.; Gao, P.; Gratia, P.; Rakstys, K.; Grancini, G.; Nazeeruddin, Mohammad Khaja; Rub, Malik Abdul; Kosa, Samia A.; Alamry, Khalid A.; Asiri, Abdullah M.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 9
• Pages of publication: 6068
• a: 10.0156 ± 0.0005 Å
• b: 10.1116 ± 0.0003 Å
• c: 29.1958 ± 0.001 Å
• α: 92.445 ± 0.002°
• β: 96.7 ± 0.003°
• γ: 104.735 ± 0.003°
• Cell volume: 2831.9 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140.15 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: 0.1266
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1614
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No