Information card for entry 1552857

Structure parameters

• Formula: C43 H38 N2 O2
• Calculated formula: C43 H38 N2 O2
• SMILES: c12cc(ccc1c1ccc(cc1C12OCCO1)N(c1ccc(C)cc1)c1ccc(C)cc1)N(c1ccc(cc1)C)c1ccc(C)cc1
• Title of publication: Dopant-free molecular hole transport material that mediates a 20% power conversion efficiency in a perovskite solar cell
• Authors of publication: Cao, Yang; Li, Yunlong; Morrissey, Thomas; Lam, Brian; Patrick, Brian O.; Dvorak, David; Xia, Zhicheng; Kelly, Timothy L.; Berlinguette, Curtis P.
• Journal of publication: Energy & Environmental Science
• Year of publication: 2019
• a: 10.5358 ± 0.001 Å
• b: 12.5714 ± 0.0012 Å
• c: 15.0206 ± 0.0014 Å
• α: 101.715 ± 0.002°
• β: 107.958 ± 0.002°
• γ: 109.766 ± 0.002°
• Cell volume: 1672.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0689
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No