Information card for entry 4314377

Structure parameters

• Formula: C51 H42 Cl2 F6 Fe2 N8 O10 S2
• Calculated formula: C51 H42 Cl2 F6 Fe2 N8 O10 S2
• SMILES: c12[n]3c4c(ccc5C[N]67Cc8cccc[n]8[Fe]87([n]45)([n]4c(C6)cccc4)[O]=C(O[Fe]453([n]3ccccc3C[N]5(C2)Cc2[n]4cccc2)[O]=C(O8)c2ccccc2)c2ccccc2)cc1.FC(F)(F)S(=O)(=O)[O-].[C](Cl)Cl.FC(F)(F)S(=O)(=O)[O-]
• Title of publication: Modeling Features of the Non-Heme Diiron Cores in O2-Activating Enzymes through the Synthesis, Characterization, and Oxidation of 1,8-Naphthyridine-Based Complexes
• Authors of publication: Jane Kuzelka; Sumitra Mukhopadhyay; Bernhard Spingler; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 6447 - 6457
• a: 22.383 ± 0.003 Å
• b: 13.4299 ± 0.0015 Å
• c: 18.332 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5510.6 ± 1.1 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 8
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No