Information card for entry 4313257

Structure parameters

• Formula: C37 H37 B N6 O2 S Zn
• Calculated formula: C37 H37 B N6 O2 S Zn
• SMILES: [Zn]12(Sc3ccc(O)cc3)[n]3c(cc(n3[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1)C)c1ccccc1.OC
• 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: 11.966 ± 0.002 Å
• b: 12.276 ± 0.002 Å
• c: 13.119 ± 0.002 Å
• α: 114.226 ± 0.003°
• β: 99.203 ± 0.003°
• γ: 90.094 ± 0.003°
• Cell volume: 1729.9 ± 0.5 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No