Information card for entry 4331804

Structure parameters

• Formula: C76 H108 N24 Na4 O12 S4
• Calculated formula: C76 H108 N24 Na4 O12 S4
• SMILES: [Na]1234[n]5n(C6(S7(=[O][Na]89([n]%10n(C%11(S%12(=[O]8)[O]9[Na]8([n]9n%11ccc9C(C)C)([O]=%12)[n]9n(C%11(S%12(=[O][Na]%13%14([n]%15n(C(S(=[O]3)([O]4%14)=[O]%13)(n3nc(cc3)C(C)C)n3[n]2c(cc3)C(C)C)ccc%15C(C)C)([n]2n%11ccc2C(C)C)[O]8%12)=O)n2nc(cc2)C(C)C)ccc9C(C)C)n2nc(cc2)C(C)C)ccc%10C(C)C)([n]2n6ccc2C(C)C)[O]17)=O)n1nc(cc1)C(C)C)ccc5C(C)C
• 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: 13.92 ± 0.005 Å
• b: 14.223 ± 0.005 Å
• c: 14.96 ± 0.005 Å
• α: 114.18 ± 0.004°
• β: 91.834 ± 0.004°
• γ: 119.222 ± 0.004°
• Cell volume: 2255.8 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0789
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No