Information card for entry 4331815

Structure parameters

• Formula: C40 H58 Cl4 Fe N12 O6 S2
• Calculated formula: C40 H58 Cl4 Fe N12 O6 S2
• SMILES: c1c([n]2[Fe]345([n]6c(ccn6C(n2c1)(n1nc(cc1)C(C)C)S(=O)(=O)O4)C(C)C)[n]1c(ccn1C(n1ccc([n]31)C(C)C)(n1nc(cc1)C(C)C)S(=O)(=O)O5)C(C)C)C(C)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis of Zinc, Copper, Nickel, Cobalt, and Iron Complexes Using Tris(pyrazolyl)methane Sulfonate Ligands: A Structural Model for N,N,O Binding in Metalloenzymes
• Authors of publication: Papish, Elizabeth T.; Taylor, Michael T.; Jernigan, Finith E.; Rodig, Michael J.; Shawhan, Robert R.; Yap, Glenn P. A.; Jové, Fernando A.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2242 - 2250
• a: 10.406 ± 0.006 Å
• b: 21.711 ± 0.013 Å
• c: 11.334 ± 0.007 Å
• α: 90°
• β: 108.273 ± 0.006°
• γ: 90°
• Cell volume: 2432 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1006
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1918
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No