Information card for entry 7235351

Structure parameters

• Chemical name: 4,4'-(buta-1,3-diyne-1,4-diyl)bis(N,N-diphenylaniline)
• Formula: C40 H28 N2
• Calculated formula: C40 H28 N2
• Title of publication: Diacetylene bridged triphenylamines as hole transport materials for solid state dye sensitized solar cells
• Authors of publication: Planells, Miquel; Abate, Antonio; Hollman, Derek J.; Stranks, Samuel D.; Bharti, Vishal; Gaur, Jitender; Mohanty, Dibyajyoti; Chand, Suresh; Snaith, Henry J.; Robertson, Neil
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2013
• Journal volume: 1
• Journal issue: 23
• Pages of publication: 6949
• a: 8.0569 ± 0.0001 Å
• b: 9.2642 ± 0.0002 Å
• c: 18.9932 ± 0.0004 Å
• α: 90°
• β: 90.551 ± 0.002°
• γ: 90°
• Cell volume: 1417.6 ± 0.05 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: 0.0427
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No