Information card for entry 1548857

Structure parameters

• Formula: C46 H34 N4 O4
• Calculated formula: C46 H34 N4 O4
• SMILES: O(c1ccc(N(c2ccc(OC)cc2)c2cc3c4cc(C#N)c(c5c(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc(c3cc2)c45)C#N)cc1)C
• Title of publication: Fluoranthene-based dopant-free hole transporting materials for efficient perovskite solar cells.
• Authors of publication: Sun, Xianglang; Xue, Qifan; Zhu, Zonglong; Xiao, Qi; Jiang, Kui; Yip, Hin-Lap; Yan, He; Li, Zhong'an
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 2698 - 2704
• a: 14.1565 ± 0.0018 Å
• b: 17.917 ± 0.002 Å
• c: 14.4208 ± 0.0018 Å
• α: 90°
• β: 99.826 ± 0.002°
• γ: 90°
• Cell volume: 3604.1 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1487
• Weighted residual factors for all reflections included in the refinement: 0.1833
• 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: Yes
• Has Fobs: No