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Information card for entry 4313256
Preview
Coordinates | 4313256.cif |
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Original paper (by DOI) | HTML |
Formula | C37 H35 B N6 S Zn |
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Calculated formula | C37 H35 B N6 S Zn |
SMILES | [Zn]12(SCc3ccccc3)[n]3n(c(cc3c3ccccc3)C)[BH](n3[n]1c(cc3C)c1ccccc1)n1[n]2c(cc1C)c1ccccc1 |
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 | 11.699 ± 0.005 Å |
b | 12.515 ± 0.005 Å |
c | 13.388 ± 0.005 Å |
α | 69.084 ± 0.005° |
β | 71.052 ± 0.005° |
γ | 72.267 ± 0.005° |
Cell volume | 1691.8 ± 1.2 Å3 |
Cell temperature | 188 ± 2 K |
Ambient diffraction temperature | 188 ± 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 | 0.0903 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1304 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.748 |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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