Information card for entry 4313260

Structure parameters

• Formula: C37 H34 B Cl2 N7 O2 S Zn
• Calculated formula: C37 H34 B Cl2 N7 O2 S Zn
• SMILES: [Zn]12(Sc3ccc(N(=O)=O)cc3)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)c(cc3c1ccccc1)C.ClCCl
• Title of publication: Zinc-Bound Thiolate-Disulfide Exchange: A Strategy for Inhibiting Metallo-β-lactamases
• Authors of publication: Heidi Boerzel; Margery Koeckert; Weiming Bu; Bernhard Spingler; Stephen J. Lippard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1604 - 1615
• a: 14.028 ± 0.003 Å
• b: 16.398 ± 0.003 Å
• c: 17.664 ± 0.004 Å
• α: 87.912 ± 0.004°
• β: 70.601 ± 0.004°
• γ: 71.961 ± 0.004°
• Cell volume: 3634.2 ± 1.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2329
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.1841
• Weighted residual factors for all reflections included in the refinement: 0.2424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No