Information card for entry 4514493

Structure parameters

• Formula: C43 H40 N2 O4
• Calculated formula: C43 H40 N2 O4
• SMILES: O(c1ccc(N(c2cc3c(cc2)c2c(C3(C)C)cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)cc2)c2ccc(OC)cc2)cc1)C
• Title of publication: Unraveling the Structure-Property Relationship of Molecular Hole-Transporting Materials for Perovskite Solar Cells.
• Authors of publication: Fang, Lingyi; Zheng, Aibin; Ren, Ming; Xie, Xinrui; Wang, Peng
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2019
• Journal volume: 11
• Journal issue: 42
• Pages of publication: 39001 - 39009
• a: 9.956 ± 0.0004 Å
• b: 28.6966 ± 0.0011 Å
• c: 12.1913 ± 0.0004 Å
• α: 90°
• β: 97.512 ± 0.002°
• γ: 90°
• Cell volume: 3453.2 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.98 K
• Number of distinct elements: 4
• 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: 0.1343
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No