Information card for entry 4319463

Structure parameters

• Common name: [Fe2(BEAN)(PhCyCOO)3](OTf)
• Formula: C59 H75 Cl2 F3 Fe2 N4 O9 S
• Calculated formula: C59 H73 Cl2 F3 Fe2 N4 O9 S
• SMILES: [Fe]12345[Fe]6([O]=C(O1)C1(c7ccccc7)CCCCC1)(OC(=[O]2)C1(c2ccccc2)CCCCC1)([O]=C(O3)C1(c2ccccc2)CCCCC1)[n]1c(ccc2ccc([n]4c12)C[N]5(CC)CC)C[N]6(CC)CC.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl
• 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: 10.8927 ± 0.0001 Å
• b: 38.5562 ± 0.0005 Å
• c: 14.9577 ± 0.0002 Å
• α: 90°
• β: 110.07°
• γ: 90°
• Cell volume: 5900.47 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No