Information card for entry 4314163

Structure parameters

• Formula: C18 H18 Cl2 Fe N6 O14
• Calculated formula: C18 H18 Cl2 Fe N6 O14
• SMILES: c1cc[n](o1)[Fe]([n]1ccco1)([n]1ccco1)([n]1ccco1)([n]1ccco1)[n]1ccco1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: One- and Two-Step Spin-Crossover Behavior of [FeII(isoxazole)6]2+ and the Structure and Magnetic Properties of Triangular [FeIII3O(OAc)6(isoxazole)3][ClO4]
• Authors of publication: Wendy Hibbs; Petra J. van Koningsbruggen; Atta M. Arif; William W. Shum; Joel S. Miller
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 5645 - 5653
• a: 17.5829 ± 0.0003 Å
• b: 17.5829 ± 0.0003 Å
• c: 7.8043 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2089.52 ± 0.07 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2555
• Weighted residual factors for all reflections included in the refinement: 0.308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No