Information card for entry 4318830

Structure parameters

• Formula: C36 H48 B3 Fe4 N27 O9
• Calculated formula: C36 H29 B3 Fe4 N27 O9
• SMILES: C(#[N][Fe]([OH2])([OH2])([N]#C[Fe]12(C#N)(C#N)[n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)([N]#C[Fe]12(C#N)([n]3cccn3[BH](n3ccc[n]13)n1ccc[n]21)C#N)[OH2])[Fe]12(C#N)([n]3cccn3[BH](n3[n]1ccc3)n1ccc[n]21)C#N.O.O.O.O.O.O
• Title of publication: Ferromagnetic Coupling between Low- and High-Spin Iron(III) Ions in the Tetranuclear Complex fac-{[FeIII{HB(pz)3}(CN)2(μ-CN)]3FeIII(H2O)3}. 6H2O ([HB(pz)3]-= Hydrotris(1-pyrazolyl)borate)
• Authors of publication: Rodrigue Lescouëzec; Jacqueline Vaissermann; Francesc Lloret; Miguel Julve; Michel Verdaguer
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 5943 - 5945
• a: 14.084 ± 0.003 Å
• b: 14.799 ± 0.004 Å
• c: 25.725 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5362 ± 2 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n a m
• Hall space group symbol: -P 2c 2n
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0646
• Goodness-of-fit parameter for significantly intense reflections: 1.2
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No