Information card for entry 4331814

Structure parameters

• Formula: C38 H54 Cu N12 O6 S2
• Calculated formula: C38 H54 Cu N12 O6 S2
• SMILES: [Cu]1234([n]5c(ccn5C(n5ccc(C(C)C)[n]15)(n1ccc(n1)C(C)C)S(=O)(=O)O3)C(C)C)[n]1c(ccn1C(n1ccc(n1)C(C)C)(n1[n]2c(cc1)C(C)C)S(=O)(=O)O4)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: 8.759 ± 0.003 Å
• b: 10.494 ± 0.003 Å
• c: 23.053 ± 0.007 Å
• α: 90°
• β: 94.147 ± 0.004°
• γ: 90°
• Cell volume: 2113.4 ± 1.1 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: 0.0488
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No