Information card for entry 4331807

Structure parameters

• Formula: C38 H54 N12 O6 S2 Zn
• Calculated formula: C38 H54 N12 O6 S2 Zn
• SMILES: CC(c1ccn2C3(n4ccc(n4)C(C)C)n4[n]([Zn]56([n]12)([n]1c(ccn1C(n1ccc(n1)C(C)C)(n1[n]5c(cc1)C(C)C)S(=O)(=O)O6)C(C)C)OS3(=O)=O)c(cc4)C(C)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: 8.805 ± 0.004 Å
• b: 10.497 ± 0.004 Å
• c: 23.205 ± 0.01 Å
• α: 90°
• β: 95.447 ± 0.006°
• γ: 90°
• Cell volume: 2135.1 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No