Information card for entry 4332221

Structure parameters

• Formula: C98 H82 Cu5 F60 N16 O28
• Calculated formula: C98 H82 Cu5 F60 N16 O28
• SMILES: [Cu]12(OC(=CC(C(F)(F)F)=[O]1)C(F)(F)F)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O2)([n]1n2cc(c1)C1=N(=O)C(C)(C)C(C)(C)[N]1=[O][Cu]13([O]=[N]4C(C)(C)C(C)(C)N(=O)=C4c4c[n](n(CCCC2)c4)[Cu]24(OC(=CC(C(F)(F)F)=[O]2)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O4)([O]=C(C=C(C(F)(F)F)O1)C(F)(F)F)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O3)[n]1cc2C3[N](=[O][Cu]45(OC(=CC(=[O]4)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]5)C(F)(F)F)C(F)(F)F)[O]=[N]4C(c5cn(CCCCn1c2)[n]([Cu]12([O]=C(C(F)(F)F)C=C(C(F)(F)F)O1)[O]=C(C(F)(F)F)C=C(C(F)(F)F)O2)c5)=N(=O)C(C)(C)C4(C)C)C(C)(C)C(C)(C)N=3=O
• Title of publication: 2D and 3D Cu(hfac)2Complexes with Nitronyl Nitroxide Biradicals
• Authors of publication: Tretyakov, Eugene; Fokin, Sergei; Romanenko, Galina; Ikorskii, Vladimir; Vasilevsky, Sergei; Ovcharenko, Victor
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3671 - 3678
• a: 12.458 ± 0.002 Å
• b: 16.387 ± 0.003 Å
• c: 19.262 ± 0.004 Å
• α: 105.29 ± 0.003°
• β: 103.114 ± 0.003°
• γ: 107.368 ± 0.003°
• Cell volume: 3414.9 ± 1.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1607
• Residual factor for significantly intense reflections: 0.0953
• Weighted residual factors for significantly intense reflections: 0.2497
• Weighted residual factors for all reflections included in the refinement: 0.3215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No