Information card for entry 4318531

Structure parameters

• Formula: C12 H21 Cl2 N3 O8 S2 Zn
• Calculated formula: C12 H21 Cl2 N3 O8 S2 Zn
• SMILES: [Zn]123([S](CC[N]3(Cc3[n]2c(N)ccc3)CC[S]1C)C)OCl(=O)(=O)=O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Modeling Substrate- and Inhibitor-Bound Forms of Liver Alcohol Dehydrogenase: Chemistry of Mononuclear Nitrogen/Sulfur-Ligated Zinc Alcohol, Formamide, and Sulfoxide Complexes
• Authors of publication: Magdalena M. Makowska-Grzyska; Peter C. Jeppson; Russell A. Allred; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 4872 - 4887
• a: 8.0909 ± 0.0001 Å
• b: 14.1336 ± 0.0002 Å
• c: 18.0201 ± 0.0003 Å
• α: 90°
• β: 95.4297 ± 0.0013°
• γ: 90°
• Cell volume: 2051.42 ± 0.05 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 7
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No