Information card for entry 4318829

Structure parameters

• Formula: C36 H32 B Fe N9 O P
• Calculated formula: C36 H29 B Fe N9 O P
• SMILES: [Fe]12([n]3n([BH](n4[n]1ccc4)n1[n]2ccc1)ccc3)(C#N)(C#N)C#N.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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: 9.575 ± 0.003 Å
• b: 21.948 ± 0.004 Å
• c: 16.863 ± 0.003 Å
• α: 90°
• β: 100.34 ± 0.02°
• γ: 90°
• Cell volume: 3486.2 ± 1.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 1.1466
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No