Information card for entry 1544040

Structure parameters

• Formula: C46 H38 N2 O4 S2
• Calculated formula: C46 H38 N2 O4 S2
• SMILES: s1c(c2ccc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)cc2sc(c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)cc12
• 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: 11.0264 ± 0.0006 Å
• b: 10.3433 ± 0.0014 Å
• c: 17.0214 ± 0.0017 Å
• α: 90°
• β: 93.313 ± 0.005°
• γ: 90°
• Cell volume: 1938 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 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: 0.0787
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.164
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No