Information card for entry 7706085

Structure parameters

• Formula: C96 H74 Cl3 F54 Gd3 N10 O27
• Calculated formula: C95 H73 F54 Gd3 N10 O27
• SMILES: [Gd]1234([O]=[N]5C(=N(=O)C(C5(C)C)(C)C)c5cc(c6c[n]([Gd]789([OH2])([O]=C(C=C(O7)C(F)(F)F)C(F)(F)F)([O]=C(C=C(O8)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]9)C(F)(F)F)C(F)(F)F)ccc6)cc(C6[N](=[O]1)C(C(N=6=O)(C)C)(C)C)c5)([O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(O3)C(F)(F)F.[Gd]1234([O]=[N]5C(=N(=O)C(C5(C)C)(C)C)c5cc(c6cnccc6)cc(c5)C5=N(=O)C(C)(C([N]5=[O]1)(C)C)C)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O4)C(F)(F)F)OC(=CC(=[O]2)C(F)(F)F)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: 14.517 ± 0.003 Å
• b: 19.785 ± 0.004 Å
• c: 24.597 ± 0.005 Å
• α: 75.63 ± 0.03°
• β: 72.85 ± 0.03°
• γ: 74.42 ± 0.03°
• Cell volume: 6392 ± 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: 0.1212
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.2005
• Weighted residual factors for all reflections included in the refinement: 0.2309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No