Information card for entry 7219056

Structure parameters

• Chemical name: N1,N1'-(buta-1,3-diyne-1,4-diylbis(4,1-phenylene))bis (N1-(4-(dimethylamino)phenyl)-N4,N4-dimethylbenzene-1,4-diamine)
• Formula: C48 H48 N6
• Calculated formula: C48 H48 N6
• SMILES: N(c1ccc(cc1)C#CC#Cc1ccc(N(c2ccc(N(C)C)cc2)c2ccc(cc2)N(C)C)cc1)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1
• Title of publication: Hole-transport materials with greatly-differing redox potentials give efficient TiO2-[CH3NH3][PbX3] perovskite solar cells.
• Authors of publication: Abate, Antonio; Planells, Miquel; Hollman, Derek J.; Barthi, Vishal; Chand, Suresh; Snaith, Henry J.; Robertson, Neil
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 2335 - 2338
• a: 9.85327 ± 0.00019 Å
• b: 11.5888 ± 0.0003 Å
• c: 34.7326 ± 0.0007 Å
• α: 90°
• β: 95.691 ± 0.002°
• γ: 90°
• Cell volume: 3946.48 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0976
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1717
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No