Information card for entry 1544039

Structure parameters

• Formula: C48 H40 N2 O4 S2
• Calculated formula: C50 H40 N2 O6 S2
• SMILES: s1c(c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)ccc1c1sc(c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc1.OC.OC
• 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: 19.904 ± 0.002 Å
• b: 8.9529 ± 0.0011 Å
• c: 24.941 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4444.4 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1621
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No