Information card for entry 4306129

Structure parameters

• Formula: C38 H52 B2 Fe2 N22 Ni
• Calculated formula: C38 H52 B2 Fe2 N22 Ni
• SMILES: [Fe]12(C#N)(C#N)(C#[N][Ni]34([NH2][C@H]5CCCC[C@@H]5[NH2]3)([NH2][C@H]3CCCC[C@@H]3[NH2]4)[N]#C[Fe]34(C#N)(C#N)[n]5cccn5[B](C)(n5ccc[n]35)n3ccc[n]43)[n]3cccn3[B](C)(n3ccc[n]13)n1ccc[n]21
• Title of publication: Ferroelectric Heterobimetallic Clusters with Ferromagnetic Interactions
• Authors of publication: Cai-Feng Wang; Zhi-Guo Gu; Xiao-Mei Lu; Jing-Lin Zuo; Xiao-Zeng You
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 7957 - 7959
• a: 9.1464 ± 0.0014 Å
• b: 27.001 ± 0.004 Å
• c: 9.962 ± 0.0015 Å
• α: 90°
• β: 103.817 ± 0.002°
• γ: 90°
• Cell volume: 2389 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No