Information card for entry 7707852

Structure parameters

• Formula: C94 H78 Cu2 F60 Gd2 N16 O28
• Calculated formula: C94 H78 Cu2 F60 Gd2 N16 O28
• SMILES: [Gd]123(OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]1)C(F)(F)F)C(F)(F)F)([O]=N1=C([N](=O)C(C1(C)C)(C)C)c1cn([n]([Cu]23([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)([O]=C(C(F)(F)F)C=C(O3)C(F)(F)F)[n]2n(C)cc(C3[N](=O)C(C)(C(N=3=[O][Gd]345([O]=C(C=C(O4)C(F)(F)F)C(F)(F)F)([O]=N4=C([N](=O)C(C4(C)C)(C)C)c4cn(nc4)C)([O]=C(C=C(O3)C(F)(F)F)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O5)(C)C)C)c2)c1)C)[O]=N1=C([N](=O)C(C1(C)C)(C)C)c1c[n]([Cu]23(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)n(C)c1
• Title of publication: A metal-radical hetero-tri-spin SCM with methyl-pyrazole-nitronyl nitroxide bridges.
• Authors of publication: Huang, Xiaohui; Wang, Kang; Han, Jing; Xie, Junfang; Li, Licun; Sutter, Jean-Pascal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 34
• Pages of publication: 11992 - 11998
• a: 14.5495 ± 0.0007 Å
• b: 22.989 ± 0.0012 Å
• c: 25.2616 ± 0.001 Å
• α: 113.252 ± 0.004°
• β: 94.091 ± 0.004°
• γ: 107.833 ± 0.005°
• Cell volume: 7209.5 ± 0.7 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: 0.1491
• Residual factor for significantly intense reflections: 0.1009
• Weighted residual factors for significantly intense reflections: 0.2608
• Weighted residual factors for all reflections included in the refinement: 0.3165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No