Information card for entry 4035493

Structure parameters

• Formula: C80.9 H41.79 Al2 Cl1.79 F72 N2 O12 S2
• Calculated formula: C80.892 H41.784 Al2 Cl1.784 F72 N2 O12 S2
• 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: 14.4975 ± 0.0012 Å
• b: 25.501 ± 0.002 Å
• c: 14.6934 ± 0.0012 Å
• α: 90°
• β: 109.674 ± 0.002°
• γ: 90°
• Cell volume: 5115 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1213
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2688
• Weighted residual factors for all reflections included in the refinement: 0.2895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No