Information card for entry 7018163

Structure parameters

• Formula: C84 H68 F18 Gd2 N6 O16
• Calculated formula: C84 H68 F18 Gd2 N6 O16
• SMILES: C(C1=CC(=[O][Gd]234([n]5ccc(C6N(O[Gd]789([n]%10ccc(C%11N([O]4)C(C(N=%11=O)(C)C)(C)C)cc%10)([O]=C(C(F)(F)F)C=C(c4ccccc4)O7)([O]=C(C(F)(F)F)C=C(O8)c4ccccc4)OC(=CC(=[O]9)c4ccccc4)C(F)(F)F)C(C(N=6=O)(C)C)(C)C)cc5)(O1)([O]=C(C(F)(F)F)C=C(O2)c1ccccc1)OC(=CC(=[O]3)c1ccccc1)C(F)(F)F)c1ccccc1)(F)(F)F
• Title of publication: Modulating spin dynamics of cyclic Ln(III)-radical complexes (Ln(III) = Tb, Dy) by using phenyltrifluoroacetylacetonate coligand.
• Authors of publication: Mei, Xue-Lan; Liu, Rui-Na; Wang, Chao; Yang, Pei-Pei; Li, Li-Cun; Liao, Dai-Zheng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 10
• Pages of publication: 2904 - 2909
• a: 11.613 ± 0.003 Å
• b: 12.202 ± 0.003 Å
• c: 16.414 ± 0.004 Å
• α: 105.214 ± 0.004°
• β: 101.262 ± 0.003°
• γ: 104.368 ± 0.002°
• Cell volume: 2088.1 ± 0.9 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No