Information card for entry 7009068

Structure parameters

• Formula: C44 H50 Cu2 N14 Ni2 O10
• Calculated formula: C44 H50 Cu2 N14 Ni2 O10
• SMILES: [Cu]123[N](O)=Cc4c5c(cc(c4)C)C=[N]4[Ni]67(N=N#N)([O]35)[N](CCC4)=Cc3c([O]27)c(cc(c3)C)C=[N]1O[Ni]123(N=N#N)[O]4[Cu]57[N](O)=Cc8c([O]25)c(cc(c8)C)C=[N]1CCC[N]3=Cc1c4c(C=[N]7O6)cc(c1)C.CO.CO
• Title of publication: Exchange coupling in a bis(heterodinuclear) [CuIINiII]2 and a linear heterotrinuclear complex CoIIICuIINiII. Synthesis, structures and properties
• Authors of publication: Verani, Cláudio Nazari; Rentschler, Eva; Weyhermüller, Thomas; Bill, Eckhard; Chaudhuri, Phalguni
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 251
• a: 8.726 ± 0.001 Å
• b: 15.024 ± 0.003 Å
• c: 17.649 ± 0.003 Å
• α: 90°
• β: 100.18 ± 0.03°
• γ: 90°
• Cell volume: 2277.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for all reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.0657
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No