Information card for entry 7706086

Structure parameters

• Formula: C96 H74 Cl3 F54 N10 O27 Tb3
• Calculated formula: C95 H73 F54 N10 O27 Tb3
• SMILES: [Tb]123(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)([n]1cccc(c1)c1cc2C4[N](=[O][Tb]567([O]=[N]8C(=N(=O)C(C8(C)C)(C)C)c(c1)c2)(OC(=CC(=[O]6)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O7)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O5)C(F)(F)F)C(C(N=4=O)(C)C)(C)C)([O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)[OH2].[Tb]1234([O]=[N]5C(C)(C(N(=O)=C5c5cc(c6cnccc6)cc(C6[N](=[O]1)C(C(N=6=O)(C)C)(C)C)c5)(C)C)C)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O2)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O4)C(F)(F)F
• Title of publication: Slow relaxation of magnetization in lanthanide-biradical complexes based on a functionalized nitronyl nitroxide biradical.
• Authors of publication: Sun, Juan; Wu, Qi; Lu, Jiao; Jing, Pei; Du, Yeshuang; Li, Licun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 47
• Pages of publication: 17414 - 17420
• a: 14.46 ± 0.003 Å
• b: 19.762 ± 0.004 Å
• c: 24.51 ± 0.005 Å
• α: 95.56 ± 0.03°
• β: 106.86 ± 0.03°
• γ: 105.57 ± 0.03°
• Cell volume: 6340 ± 3 ų
• Cell temperature: 113.15 K
• Ambient diffraction temperature: 113.15 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: 0.1119
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No