Information card for entry 4306130

Structure parameters

• Formula: C38 H52 B2 Fe2 N22 Ni
• Calculated formula: C38 H52 B2 Fe2 N22 Ni
• SMILES: [B]12(C)n3ccc[n]3[Fe](C#N)(C#N)(C#[N][Ni]34([N]#C[Fe]56(C#N)(C#N)[n]7cccn7[B](C)(n7ccc[n]57)n5ccc[n]56)([NH2][C@@H]5CCCC[C@H]5[NH2]3)[NH2][C@@H]3CCCC[C@H]3[NH2]4)([n]3cccn13)[n]1cccn21
• 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: 9.1629 ± 0.0008 Å
• b: 27.033 ± 0.002 Å
• c: 9.9552 ± 0.0009 Å
• α: 90°
• β: 103.89 ± 0.001°
• γ: 90°
• Cell volume: 2393.8 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0712
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No