Information card for entry 1552717

Structure parameters

• Formula: C32 H28 F12 N4 P2 S2
• Calculated formula: C32 H28 F12 N4 P2 S2
• SMILES: [P](F)(F)(F)(F)(F)[F-].s1c2C[n+]3ccc(c4cc[n+](cc4)Cc4ccc(C[n+]5ccc(c6cc[n+](cc6)Cc1cc2)cc5)s4)cc3.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tuning radical interactions in trisradical tricationic complexes by varying host-cavity sizes.
• Authors of publication: Cai, Kang; Shi, Yi; Cao, Changsu; Vemuri, Suneal; Cui, Binbin; Shen, Dengke; Wu, Huang; Zhang, Long; Qiu, Yunyan; Chen, Hongliang; Jiao, Yang; Stern, Charlotte L.; Alsubaie, Fehaid M.; Xiao, Hai; Li, Jun; Stoddart, J. Fraser
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 1
• Pages of publication: 107 - 112
• a: 10.3821 ± 0.0005 Å
• b: 21.5348 ± 0.0009 Å
• c: 9.6558 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2158.81 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 6
• Space group number: 55
• Hermann-Mauguin space group symbol: P b a m
• Hall space group symbol: -P 2 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No