Information card for entry 4319464

Structure parameters

• Common name: [Fe2(BBBAN)(OAc)2(OTf)](OTf)
• Formula: C52 H53 F6 Fe2 N9 O10 S2
• Calculated formula: C52 H50 F6 Fe2 N9 O10 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: 15.6105 ± 0.0005 Å
• b: 32.7813 ± 0.0011 Å
• c: 11.6641 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5968.9 ± 0.3 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No