Information card for entry 7229706

Structure parameters

• Chemical name: nPrO-DATPA
• Formula: C52 H52 N2 O4
• Calculated formula: C52 H52 N2 O4
• SMILES: C(CC)Oc1ccc(cc1)N(c1ccc(cc1)OCCC)c1ccc(cc1)C#CC#Cc1ccc(N(c2ccc(cc2)OCCC)c2ccc(cc2)OCCC)cc1
• Title of publication: Effect of alkyl chain length on the properties of triphenylamine-based hole transport materials and their performance in perovskite solar cells.
• Authors of publication: Fuentes Pineda, Rosinda; Troughton, Joel; Planells, Miquel; Sanchez-Molina Santos, Irene; Muhith, Farmin; Nichol, Gary S.; Haque, Saif; Watson, Trystan; Robertson, Neil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 1252 - 1260
• a: 12.051 ± 0.0004 Å
• b: 10.2594 ± 0.0003 Å
• c: 17.3214 ± 0.0005 Å
• α: 90°
• β: 103.75 ± 0.003°
• γ: 90°
• Cell volume: 2080.18 ± 0.11 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0578
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No