Information card for entry 4350067

Structure parameters

• Formula: C152 H52 Cl0 N12 O0 Tb
• Calculated formula: C152 H52 N12 Tb
• SMILES: c12=Nc3c4c(c5=Nc6c7c(c8n6[Tb]69%10%11([n]35)(n2c(=Nc2c3ccccc3c(=N8)[n]62)c2c1cccc2)[n]1c2=C(c3ccc(C(=c5ccc(C(=c6ccc(=C(c8cccc%12ccccc8%12)c1cc2)n96)c1cccc2ccccc12)[n]%105)c1cccc2ccccc12)n%113)c1cccc2ccccc12)cccc7)cccc4.c12c3c4c5c1c1c6c7c5c5c8c4c4c9c3c3c%10c9c9c%11c4c8c4c8c5c7c5c7c%12c%13c%14c%15c%16c%17c%18c(c1c1c6c5c%12c%15c%171)c2c3c%18c1c%16c2c%14c3c(c%11c4c(c87)c%133)c9c2c%101
• Title of publication: Ferromagnetic coupling between 4f- and delocalized π-radical spins in mixed (phthalocyaninato)(porphyrinato) rare earth double-decker SMMs
• Authors of publication: Yang, Liguo; Wang, Xin; Zhu, Mengliang; Xiao, Tongtong; Ouyang, Zhongwen; Bian, Yongzhong; Wang, Zhenxing; Jiang, Jianzhuang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 2142
• a: 37.4445 ± 0.0004 Å
• b: 37.4445 ± 0.0004 Å
• c: 42.9264 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 52123.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No