Information card for entry 7050961

Structure parameters

• Formula: C32 H56 Cl2 N6 O16 Zn2
• Calculated formula: C32 H56 Cl2 N6 O16 Zn2
• SMILES: C1C[N]23CC[NH]4[Zn]3([NH](CC2)Cc2ccc(C[NH]3CC[N]56CC[OH][Zn]36([NH](CC5)Cc3ccc(C4)cc3)OC(=O)C)cc2)([OH]1)OC(=O)C.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Carboxyester hydrolysis promoted by dizinc(ii) macrocyclic polyamine complexes with hydroxyethyl pendants: a model study for the role of the serine alkoxide nucleophile in zinc enzymes
• Authors of publication: Li, Shu-An; Yang, De-Xi; Li, Dong-Feng; Huang, Jin; Tang, Wen-Xia
• Journal of publication: New Journal of Chemistry
• Year of publication: 2002
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 1831
• a: 8.732 ± 0.0017 Å
• b: 9.807 ± 0.002 Å
• c: 12.723 ± 0.003 Å
• α: 75.09 ± 0.03°
• β: 78.35 ± 0.03°
• γ: 86.02 ± 0.03°
• Cell volume: 1031 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0679
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.085
• 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