Information card for entry 4331585

Structure parameters

• Formula: C36 H89 Cl Co2 Fe N16 O20
• Calculated formula: C36 H89 Cl Co2 Fe N16 O20
• SMILES: [Fe](C#[N][Co]1234[NH]5CCC[NH]1CC(C[NH]2CCC[NH]3CC5)(C)[NH2]4)(C#N)(C#N)(C#N)(C#N)C#[N][Co]1234[NH]5CCC[NH]1CC(C[NH]2CCC[NH]3CC5)(C)[NH2]4.C(=O)(CC(CC(=O)[O-])(C(=O)[O-])O)[O-].[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Dinuclear Cyano-Bridged CoIII−FeIIComplexes as Precursors for Molecular Mixed-Valence Complexes of Higher Nuclearity
• Authors of publication: Bernhardt, Paul V.; Bozoglián, Fernando; González, Gabriel; Martínez, Manuel; Macpherson, Brendan P.; Sienra, Beatriz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 74 - 82
• a: 9.935 ± 0.001 Å
• b: 17.133 ± 0.002 Å
• c: 17.882 ± 0.002 Å
• α: 71.471 ± 0.008°
• β: 76.752 ± 0.009°
• γ: 85.14 ± 0.01°
• Cell volume: 2809 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No