Information card for entry 4035494

Structure parameters

• Formula: C84 H44 Al2 F72 N2 O12
• Calculated formula: C84.004 H44 Al2 F72.009 N2 O12.001
• 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: 11.3277 ± 0.0005 Å
• b: 16.5513 ± 0.0007 Å
• c: 26.5773 ± 0.001 Å
• α: 90°
• β: 90.3632 ± 0.0013°
• γ: 90°
• Cell volume: 4982.8 ± 0.4 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: 0.0761
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No