Information card for entry 4319461

Structure parameters

• Common name: [Fe2(OH)(BPMAN)(PhCyCOO)](OTf)2
• Formula: C50 H50 Cl2 F6 Fe2 N8 O9 S2
• Calculated formula: C50 H47 Cl2 F6 Fe2 N8 O9 S2
• Title of publication: Synthesis and Electrochemical Studies of Diiron Complexes of 1,8-Naphthyridine-Based Dinucleating Ligands to Model Features of the Active Sites of Non-Heme Diiron Enzymes
• Authors of publication: Chuan He; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1414 - 1420
• a: 10.249 ± 0.0003 Å
• b: 21.7275 ± 0.0005 Å
• c: 24.6524 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5489.7 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0942
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2038
• Weighted residual factors for all reflections included in the refinement: 0.2123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.538
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No