Information card for entry 4349959

Structure parameters

• Formula: C108 H112 B4 Co2 Fe4 N48
• Calculated formula: C108 H112 B4 Co2 Fe4 N48
• SMILES: [BH]12n3c(cc(C)[n]3[Fe]3([n]4c(C)cc(n14)C)([n]1n2c(cc1C)C)(C#[N][Co]12([N]#C[Fe]45([n]6c(C)cc(C)n6[BH](n6c(cc(C)[n]46)C)n4[n]5c(C)cc4C)(C#[N][Co]45([N]#C3)([N]#C[Fe]36(C#N)(C#N)[n]7c(C)cc(n7[BH](n7[n]3c(C)cc7C)n3[n]6c(C)cc3C)C)[n]3ccccc3c3[n]4c(c4[n]5cccc4)nc(c4ccccn4)n3)C#N)([N]#C[Fe]34(C#N)(C#N)[n]5c(cc(C)n5[BH](n5c(cc(C)[n]35)C)n3c(cc(C)[n]43)C)C)[n]3ccccc3c3[n]1c(c1cccc[n]21)nc(c1ccccn1)n3)C#N)C
• Title of publication: Charge transfer and slow magnetic relaxation in a series of cyano-bridged FeIII4MII2 (M = FeII, CoII, NiII) molecules
• Authors of publication: Wang, Jin-Hua; Vignesh, Kuduva R.; Zhao, Jia; Li, Zhao-Yang; Dunbar, Kim R.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 493
• a: 12.2908 ± 0.0002 Å
• b: 15.6215 ± 0.0002 Å
• c: 15.909 ± 0.0003 Å
• α: 87.576 ± 0.001°
• β: 72.944 ± 0.002°
• γ: 77.779 ± 0.002°
• Cell volume: 2853.38 ± 0.09 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No