Information card for entry 4003237

Structure parameters

• Formula: C64 H60 Cl4 F2 N4 O8
• Calculated formula: C64 H60 Cl4 F2 N4 O8
• SMILES: c1(c(F)c(c(c(c1N(c1ccc(OC)cc1)c1ccc(OC)cc1)F)N(c1ccc(cc1)OC)c1ccc(OC)cc1)N(c1ccc(OC)cc1)c1ccc(OC)cc1)N(c1ccc(cc1)OC)c1ccc(OC)cc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: One-Step Facile Synthesis of a Simple Hole Transport Material for Efficient Perovskite Solar Cells
• Authors of publication: Chen, Hu; Bryant, Daniel; Troughton, Joel; Kirkus, Mindaugas; Neophytou, Marios; Miao, Xiaohe; Durrant, James R.; McCulloch, Iain
• Journal of publication: Chemistry of Materials
• Year of publication: 2016
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2515
• a: 12.2088 ± 0.0008 Å
• b: 19.5943 ± 0.0012 Å
• c: 12.295 ± 0.0008 Å
• α: 90°
• β: 99.209 ± 0.003°
• γ: 90°
• Cell volume: 2903.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No