Information card for entry 4350324

Structure parameters

• Formula: C52.5 H51.5 Cl2 Fe4 N16.5 O19
• Calculated formula: C52.5 H38 Cl2 Fe4 N16.5 O19
• Title of publication: Reactivity and structural and physical studies of tetranuclear iron(III) clusters containing the [Fe4(mu3-O)2]8+ "butterfly" core: an FeIII4 cluster with an S = 1 ground state.
• Authors of publication: Stamatatos, Theocharis C.; Boudalis, Athanassios K.; Sanakis, Yiannis; Raptopoulou, Catherine P.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 7372 - 7381
• a: 22.577 ± 0.007 Å
• b: 17.078 ± 0.006 Å
• c: 17.394 ± 0.006 Å
• α: 90°
• β: 93.5 ± 0.01°
• γ: 90°
• Cell volume: 6694 ± 4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1026
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No