Information card for entry 7234704

Structure parameters

• Chemical name: 4,4'-BPy3
• Formula: C42 H28 N6
• Calculated formula: C42 H28 N6
• Title of publication: Synthesis, properties, and OLED characteristics of 2,2'-bipyridine-based electron-transport materials: the synergistic effect of molecular shape anisotropy and a weak hydrogen-bonding network on molecular orientation
• Authors of publication: Yuichiro Watanabe; Hisahiro Sasabe; Daisuke Yokoyama; Teruo Beppu; Hiroshi Katagiri; Junji Kido
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2016
• Journal volume: 4
• Pages of publication: 3699 - 3704
• a: 3.7736 ± 0.0002 Å
• b: 18.7721 ± 0.0013 Å
• c: 20.9421 ± 0.0015 Å
• α: 90°
• β: 95.267 ± 0.005°
• γ: 90°
• Cell volume: 1477.24 ± 0.17 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No