Information card for entry 7056241

Structure parameters

• Formula: C58 H74 B2 Cu Fe2 Gd N21 O10
• Calculated formula: C58 H74 B2 Cu Fe2 Gd N21 O10
• SMILES: [Gd]1234([O]5[Cu]67[O]2c2c([O]1C)cccc2C=[N]6[C@@H]1CCCC[C@H]1[N]7=Cc1cccc(c15)[O]4C)(ON(=[O]3)=O)([OH2])([OH2])[OH2].[Fe]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#N)(C#N)C#N.[Fe]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#N)(C#N)C#N
• Title of publication: Synthesis, Structures and Magnetic Properties of Chiral 3d-3d'-4f Heterotrimetallic Complexes Based on [(Tp*)Fe(CN)3]-
• Authors of publication: Deng, Xiao-Wei; Cai, Li-Zheng; Zhu, Zhao-Xia; Gao, Feng; Zhou, Yanling; Yao, Min-Xia
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 5988 - 5994
• a: 13.4352 ± 0.0009 Å
• b: 16.0651 ± 0.0011 Å
• c: 17.6194 ± 0.0012 Å
• α: 90°
• β: 103.548 ± 0.001°
• γ: 90°
• Cell volume: 3697.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No