Information card for entry 7229708

Structure parameters

• Chemical name: iPrO-DATPA
• Formula: C52 H52 N2 O4
• Calculated formula: C52 H52 N2 O4
• 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: 12.4603 ± 0.0002 Å
• b: 14.8711 ± 0.0004 Å
• c: 24.3863 ± 0.0006 Å
• α: 100.569 ± 0.002°
• β: 90.6323 ± 0.0017°
• γ: 94.7035 ± 0.0018°
• Cell volume: 4425.55 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0996
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No