Information card for entry 4349960

Structure parameters

• Formula: C108 H112 B4 Fe6 N48
• Calculated formula: C108 H112 B4 Fe6 N48
• SMILES: [BH]12n3[n](c(C)cc3C)[Fe]([n]3n1c(cc3C)C)([n]1n2c(cc1C)C)(C#[N][Fe]123([N]#C[Fe]45([n]6c(C)cc(C)n6[BH](n6c(C)cc(C)[n]56)n5c(cc(C)[n]45)C)(C#N)C#[N][Fe]45([N]#C[Fe]67([n]8n([BH](n9[n]6c(C)cc9C)n6[n]7c(C)cc6C)c(cc8C)C)(C#N)C#N)([N]#C[Fe]67(C#N)(C#[N]1)[n]1c(C)cc(C)n1[BH](n1c(cc(C)[n]61)C)n1c(cc(C)[n]71)C)[n]1ccccc1c1[n]4c(c4cccc[n]54)nc(c4ccccn4)n1)[n]1c(nc(nc1c1cccc[n]31)c1ccccn1)c1cccc[n]21)(C#N)C#N
• 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: 11.7366 ± 0.0001 Å
• b: 15.9647 ± 0.0002 Å
• c: 17.5474 ± 0.0002 Å
• α: 82.914 ± 0.001°
• β: 71.869 ± 0.001°
• γ: 84.363 ± 0.001°
• Cell volume: 3094.51 ± 0.06 ų
• Cell temperature: 298.5 ± 0.2 K
• Ambient diffraction temperature: 298.5 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No