Information card for entry 4001986

Structure parameters

• Formula: C41 H27 Al N5 O3
• Calculated formula: C41 H30 Al N5 O3
• SMILES: [Al]12(Oc3c(c4cccnc4)cc(cc3c3cnccc3)c3cccnc3)(Oc3c4[n]1c(C)ccc4ccc3)Oc1c3[n]2c(C)ccc3ccc1
• Title of publication: Rational Design of Chelated Aluminum Complexes toward Highly Efficient and Thermally Stable Electron-Transporting Materials
• Authors of publication: Lin, Na; Qiao, Juan; Duan, Lian; Xue, Jie; Wang, Liduo
• Journal of publication: Chemistry of Materials
• Year of publication: 2014
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 3693
• a: 10.432 ± 0.002 Å
• b: 11.273 ± 0.002 Å
• c: 15.005 ± 0.003 Å
• α: 109.99 ± 0.03°
• β: 90.72 ± 0.03°
• γ: 97.22 ± 0.03°
• Cell volume: 1642.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No