Information card for entry 7061395

Structure parameters

• Formula: C41 H42 B Cl Cu Fe N17 O4
• Calculated formula: C39 H39 B Cl Cu Fe N16 O4
• SMILES: [Cu]123([n]4c(n(c5c4cccc5)C)C[N]1(Cc1[n]2c2c(n1C)cccc2)CCc1[n]3cccc1)[N]#C[Fe]12([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)(C#N)C#N.Cl(=O)(=O)(=O)[O-].N#CC
• Title of publication: Heterobimetallic cyanide-bridged FeIII(μ-CN)MII complexes (M = Mn and Cu): synthesis, structure and magnetism
• Authors of publication: Ahmed, Sayeed; Kumar, Akhilesh; Mukhopadhyay, Narottam; Lloret, Francesc; Mukherjee, Rabindranath
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 7711 - 7720
• a: 12.8584 ± 0.0005 Å
• b: 13.2149 ± 0.0006 Å
• c: 15.1082 ± 0.0006 Å
• α: 106.825 ± 0.001°
• β: 93.998 ± 0.001°
• γ: 109.885 ± 0.001°
• Cell volume: 2270.13 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0574
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No