Information card for entry 4321423

Structure parameters

• Formula: C30 H35.5 Fe3 N13 O32.75
• Calculated formula: C30 H15 Fe3 N13 O32.75
• Title of publication: Synthesis and Structural, Spectroscopic, and Magnetic Characterization of (NH4)[Fe3(μ3-OH)(H2L)3(HL)3] (H3L = Orotic Acid) Presenting Two Novel Metal-Binding Modes of the Orotate Ligand: The Case of a Spin-Frustrated System
• Authors of publication: Catherine P. Raptopoulou; Vaslis Tangoulis; Vassilis Psycharis
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4452 - 4459
• a: 14.813 ± 0.007 Å
• b: 14.813 ± 0.007 Å
• c: 15.084 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2866 ± 2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 147
• Hermann-Mauguin space group symbol: P -3
• Hall space group symbol: -P 3
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No