Information card for entry 4319460

Structure parameters

• Common name: [Fe2(BPMAN)(PhCyCOO)2](OTf)2
• Formula: C62 H62 F6 Fe2 N8 O10 S2
• Calculated formula: C62 H62 F6 Fe2 N8 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: 14.2124 ± 0.0003 Å
• b: 22.3326 ± 0.0003 Å
• c: 19.5692 ± 0.0004 Å
• α: 90°
• β: 95.463 ± 0.001°
• γ: 90°
• Cell volume: 6183 ± 0.2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• 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: 0.1162
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.166
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No