Information card for entry 1557373

Structure parameters

• Formula: C48 H36 N2 O4 S
• Calculated formula: C48 H36 N2 O4 S
• SMILES: s1c2cc(N(c3ccc(OC)cc3)c3ccc(OC)cc3)c3c4c2c2c1cc(N(c1ccc(OC)cc1)c1ccc(OC)cc1)c1c2c(c4ccc3)ccc1
• Title of publication: D‒π‒D molecular semiconductors for perovskite solar cells: the superior role of helical versus planar π-linkers
• Authors of publication: Xu, Niansheng; Zheng, Aibin; Wei, Yuefang; Yuan, Yi; Zhang, Jing; Lei, Ming; Wang, Peng
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 3418 - 3426
• a: 9.2973 ± 0.0003 Å
• b: 11.5371 ± 0.0004 Å
• c: 17.8524 ± 0.0006 Å
• α: 99.629 ± 0.001°
• β: 101.049 ± 0.001°
• γ: 97.562 ± 0.001°
• Cell volume: 1826.25 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No