Information card for entry 4349961

Structure parameters

• Formula: C108 H112 B4 Fe4 N48 Ni2
• Calculated formula: C108 H112 B4 Fe4 N48 Ni2
• SMILES: [BH]12n3c(cc(C)[n]3[Fe]3(C#N)(C#[N][Ni]45([N]#C[Fe]67([n]8c(cc(C)n8[BH](n8c(C)cc([n]68)C)n6[n]7c(cc6C)C)C)(C#N)C#N)([N]#C[Fe]67(C#N)(C#[N][Ni]89([N]#C[Fe]%10%11([n]%12c(C)cc(C)n%12[BH](n%12c(C)cc(C)[n]%11%12)n%11[n]%10c(C)cc%11C)(C#N)C#N)([N]#C3)[n]3ccccc3c3nc(nc(c%10cccc[n]9%10)[n]83)c3ccccn3)[n]3c(cc(C)n3[BH](n3c(C)cc(C)[n]63)n3c(C)cc(C)[n]73)C)[n]3ccccc3c3nc(c6ccccn6)nc(c6cccc[n]56)[n]43)([n]3c(cc(C)n13)C)[n]1c(cc(C)n21)C)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: 15.0634 ± 0.0002 Å
• b: 16.0649 ± 0.0002 Å
• c: 17.2995 ± 0.0002 Å
• α: 88.219 ± 0.001°
• β: 85.232 ± 0.001°
• γ: 65.864 ± 0.001°
• Cell volume: 3807.12 ± 0.09 ų
• Cell temperature: 99.97 ± 0.12 K
• Ambient diffraction temperature: 99.97 ± 0.12 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: 0.0506
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No