Information card for entry 4333059

Structure parameters

• Formula: C42 H44 B4 Cu2 Fe2 N30 O2
• Calculated formula: C42 H44 B4 Cu2 Fe2 N30 O2
• SMILES: [BH]12n3[n](ccc3)[Cu]3([n]4cccn24)([N]#C[Fe]24([n]5cccn5[BH](n5ccc[n]25)n2ccc[n]42)(C#N)C#[N][Cu]24([n]5cccn5[BH](n5ccc[n]25)n2ccc[n]42)[N]#C[Fe]24([n]5cccn5[BH](n5ccc[n]25)n2ccc[n]42)(C#N)C#[N]3)[n]2n1ccc2.O.O
• Title of publication: Structural and Magnetic Studies on Cyano-Bridged Rectangular Fe2M2(M = Cu, Ni) Clusters
• Authors of publication: Liu, Wei; Wang, Cai-Feng; Li, Yi-Zhi; Zuo, Jing-Lin; You, Xiao-Zeng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 25
• Pages of publication: 10058 - 10065
• a: 13.0187 ± 0.0009 Å
• b: 13.6915 ± 0.0009 Å
• c: 16.7856 ± 0.0011 Å
• α: 90°
• β: 108.022 ± 0.001°
• γ: 90°
• Cell volume: 2845.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.057
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No