Information card for entry 4116763

Structure parameters

• Formula: C21 H32 Cu N4 O9
• Calculated formula: C21 H32 Cu N4 O9
• SMILES: [Cu]123(OC(=[O]1)C)(OC(=[O]2)C)[n]1c(n(cc1)C)C(O)(c1n(cc[n]31)C)c1ccc(OCC)cc1.O.O.O
• Title of publication: Efficient Catalytic Phosphate Diester Cleavage by the Synergetic Action of Two Cu(II) Centers in a DinuclearCis-Diaqua Cu(II) Calix[4]arene Enzyme Model
• Authors of publication: Peter Molenveld; Johan F. J. Engbersen; Huub Kooijman; Anthony L. Spek; David N. Reinhoudt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 6726 - 6737
• a: 23.562 ± 0.008 Å
• b: 12.434 ± 0.008 Å
• c: 16.948 ± 0.003 Å
• α: 90°
• β: 91.18 ± 0.02°
• γ: 90°
• Cell volume: 4964 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No