Information card for entry 1558094

Structure parameters

• Chemical name: Spiro-CN-OMeTAD
• Formula: C92 H76 N6 O8
• Calculated formula: C92 H76 N6 O8
• SMILES: O(C)c1ccc(N(c2cc3C4(C(c5cc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)ccc5c5ccc(N(c6ccc(OC)cc6)c6ccc(OC)cc6)cc45)=C(C#N)C#N)c4c(c3cc2)ccc(N(c2ccc(OC)cc2)c2ccc(cc2)OC)c4)c2ccc(OC)cc2)cc1.c1ccccc1C
• Title of publication: Lewis-base containing spiro type hole transporting materials for high-performance perovskite solar cells with efficiency approaching 20.
• Authors of publication: Xu, Jianbin; Liang, Lusheng; Mai, Chi-Lun; Zhang, Zilong; Zhou, Qin; Xiong, Qiu; Zhang, Zhuangzhuang; Deng, Longhui; Gao, Peng
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 13157 - 13164
• a: 11.2545 ± 0.001 Å
• b: 18.0672 ± 0.0018 Å
• c: 20.425 ± 0.002 Å
• α: 114.844 ± 0.003°
• β: 101.984 ± 0.003°
• γ: 90.435 ± 0.003°
• Cell volume: 3665.6 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 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: 0.2339
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.248
• Weighted residual factors for all reflections included in the refinement: 0.3236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No