Information card for entry 4331801

Structure parameters

• Formula: C108 H172 Cl8 Li4 N24 O20 S4 Zn4
• Calculated formula: C108 H172 Cl8 Li4 N24 O20 S4 Zn4
• SMILES: [Li]12([Cl][Zn]3(Cl)[n]4n(ccc4C(C)C)C(n4[n]3c(cc4)C(C)C)(n3nc(cc3)C(C)C)S(=[O][Li]3([Cl][Zn]4(Cl)[n]5n(ccc5C(C)C)C(n5[n]4c(cc5)C(C)C)(n4nc(cc4)C(C)C)S(=[O]2)(=O)O3)[O]2CCCC2)(=O)O1)[O]1CCCC1.[Li]1([O]2CCCC2)([O]2CCCC2)OS(=O)(C2(n3[n]([Zn](Cl)(Cl)[n]4n2ccc4C(C)C)c(cc3)C(C)C)n2nc(cc2)C(C)C)=[O][Li](OS(=[O]1)(=O)C1(n2[n]([Zn](Cl)(Cl)[n]3n1ccc3C(C)C)c(cc2)C(C)C)n1nc(cc1)C(C)C)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 16.39 ± 0.005 Å
• b: 18.811 ± 0.005 Å
• c: 22.252 ± 0.006 Å
• α: 90°
• β: 103.588 ± 0.004°
• γ: 90°
• Cell volume: 6669 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.0604
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No