Information card for entry 1549543

Structure parameters

• Formula: C60 H48 N4 O4
• Calculated formula: C60 H48 N4 O4
• SMILES: O(c1ccc(N(c2ccc(c3c4nc(c(nc4c(cc3)c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c3ccccc3)c3ccccc3)cc2)c2ccc(OC)cc2)cc1)C
• 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: 12.0014 ± 0.0012 Å
• b: 13.0411 ± 0.0012 Å
• c: 17.0476 ± 0.0015 Å
• α: 88.379 ± 0.004°
• β: 81.381 ± 0.004°
• γ: 74.642 ± 0.004°
• Cell volume: 2543.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1954
• Residual factor for significantly intense reflections: 0.099
• Weighted residual factors for significantly intense reflections: 0.2315
• Weighted residual factors for all reflections included in the refinement: 0.2991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No