Information card for entry 1549544

Structure parameters

• Formula: C59 H50 Cl2 N4 O4 S2
• Calculated formula: C59 H50 Cl2 N4 O4 S2
• SMILES: s1c(ccc1c1nc2c(nc1c1sc(cc1)C)c(ccc2c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)c1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1)C.ClCCl
• Title of publication: Low cost and stable quinoxaline-based hole-transporting materials with a D-A-D molecular configuration for efficient perovskite solar cells.
• Authors of publication: Zhang, Hao; Wu, Yongzhen; Zhang, Weiwei; Li, Erpeng; Shen, Chao; Jiang, Huiyun; Tian, He; Zhu, Wei-Hong
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 27
• Pages of publication: 5919 - 5928
• a: 25.387 ± 0.002 Å
• b: 27.537 ± 0.003 Å
• c: 21.8595 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15282 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1711
• Residual factor for significantly intense reflections: 0.0873
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.2351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No