Information card for entry 7235352

Structure parameters

• Chemical name: 4,4'-(buta-1,3-diyne-1,4-diyl)bis(N,N-bis(4-methoxyphenyl)aniline)
• Formula: C44 H36 N2 O4
• Calculated formula: C44 H36 N2 O4
• 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: 18.74123 ± 0.00011 Å
• b: 9.94915 ± 0.00007 Å
• c: 18.52083 ± 0.00011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3453.38 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for all reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0592
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No