Information card for entry 4313255

Structure parameters

• Formula: C33 H39 B N6 O3 Zn
• Calculated formula: C33 H31 B N6 O3 Zn
• SMILES: [Zn]12(OC)[n]3n([BH](n4[n]1c(cc4C)c1ccccc1)n1[n]2c(c2ccccc2)cc1C)c(cc3c1ccccc1)C.CO.CO
• 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: 10.091 ± 0.005 Å
• b: 12.925 ± 0.005 Å
• c: 25.86 ± 0.005 Å
• α: 90°
• β: 100.307 ± 0.005°
• γ: 90°
• Cell volume: 3318 ± 2 ų
• Cell temperature: 188 ± 2 K
• Ambient diffraction temperature: 188 ± 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: 0.0815
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No