Information card for entry 4506259

Structure parameters

• Formula: C24 H60 Cl4 Cu2 N6 Ni3 O6
• Calculated formula: C24 H60 Cl4 Cu2 N6 Ni3 O6
• SMILES: C1C[N](C)(C)[Cu]234([O]51[Ni]167([O]82CC[N](C)(C)[Ni]2458([N](CC[O]12)(C)C)[Cl]3)[O]12CC[N](C)(C)[Cu]341([O]16CC[N](C)(C)[Ni]5241([N](CC[O]75)(C)C)[Cl]3)Cl)Cl
• Title of publication: Discussion of Planarity of Molecular Structures Using Novel Pentanuclear Cu/Ni Complexes as an Example
• Authors of publication: Buvaylo, Elena A.; Nesterova, Oksana V.; Kokozay, Vladimir N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Boča, Roman; Nesterov, Dmytro S.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 3200
• a: 10.8948 ± 0.0004 Å
• b: 16.0279 ± 0.0006 Å
• c: 21.7661 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3800.8 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.564
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No