Information card for entry 4130739

Structure parameters

• Common name: btpa_tcne
• Chemical name: btpa_tcne
• Formula: C47 H37 N5
• Calculated formula: C47 H37 N5
• Title of publication: Rational Design of Dipolar Chromophore as an Efficient Dopant-Free Hole-Transporting Material for Perovskite Solar Cells.
• Authors of publication: Li, Zhong'an; Zhu, Zonglong; Chueh, Chu-Chen; Jo, Sae Byeok; Luo, Jingdong; Jang, Sei-Hum; Jen, Alex K.-Y.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11833 - 11839
• a: 13.6438 ± 0.0015 Å
• b: 18.702 ± 0.002 Å
• c: 23.756 ± 0.003 Å
• α: 78.05 ± 0.006°
• β: 76.92 ± 0.006°
• γ: 72.03 ± 0.006°
• Cell volume: 5554.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1543
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1726
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No