Information card for entry 4324274

Structure parameters

• Formula: C38 H56 N12 O4 S8 Zn4
• Calculated formula: C38 H56 N12 O4 S8 Zn4
• SMILES: c1(cc2c3c(c1)C[N](C)(C)[Zn@@]1([OH][Zn@@]4([N](Cc5cc(cc6c5[O]4[Zn@@]([N](C6)(C)C)([OH][Zn@@]([N](C2)(C)C)([O]31)Sc1nnc(s1)C)Sc1nnc(s1)C)C)(C)C)Sc1nnc(s1)C)Sc1nnc(s1)C)C
• Title of publication: Metallo-β-lactamase-Catalyzed Hydrolysis of Cephalosporins: Some Mechanistic Insights into the Effect of Heterocyclic Thiones on Enzyme Activity
• Authors of publication: A. Tamilselvi; Govindasamy Mugesh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 749 - 756
• a: 14.998 ± 0.004 Å
• b: 11.724 ± 0.003 Å
• c: 15.328 ± 0.004 Å
• α: 90°
• β: 95.06 ± 0.006°
• γ: 90°
• Cell volume: 2684.7 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No