Information card for entry 7130090

Structure parameters

• Formula: C39 H18 Al Cl2 F36 N O8
• Calculated formula: C39 H18 Al Cl2 F36 N O8
• Title of publication: The catenation of a singlet diradical dication and modulation of diradical character by metal coordination
• Authors of publication: Li, Ke; Feng, Zhongtao; Ruan, Huapeng; Sun, Quanchun; Zhao, Yue; Wang, Xinping
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 10.9911 ± 0.0015 Å
• b: 14.4696 ± 0.0018 Å
• c: 17.114 ± 0.002 Å
• α: 95.559 ± 0.004°
• β: 101.93 ± 0.004°
• γ: 111.307 ± 0.004°
• Cell volume: 2436.4 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1539
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No