Information card for entry 4035495

Structure parameters

• Formula: C96 H68 Al2 F72 N2 O14
• Calculated formula: C96 H68 Al2 F72 N2 O14
• SMILES: c1(ccc(cc1)OC)N(c1ccc(OC)cc1)c1ccc(cc1)c1cc2ccc1CCc1ccc(c(c1)c1ccc(N(c3ccc(cc3)OC)c3ccc(OC)cc3)cc1)CC2.FC(F)(F)C(O[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.O1CCCC1.FC(F)(F)C(O[Al](OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F.O1CCCC1
• Title of publication: Studies on the Bridge Dependence of Bis(triarylamine) Diradical Dications: Long-Range π-Conjugation and π-π Coupling Systems.
• Authors of publication: Li, Shuyu; Yuan, Ningning; Fang, Yong; Chen, Chao; Wang, Lei; Feng, Rui; Zhao, Yue; Cui, Haiyan; Wang, Xinping
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 3651 - 3656
• a: 10.3012 ± 0.0009 Å
• b: 26.935 ± 0.002 Å
• c: 20.455 ± 0.002 Å
• α: 90°
• β: 101.508 ± 0.003°
• γ: 90°
• Cell volume: 5561.4 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No