Information card for entry 4318523

Structure parameters

• Formula: C13 H24 Cl2 N2 O9 S2 Zn
• Calculated formula: C13 H24 Cl2 N2 O9 S2 Zn
• SMILES: [Zn]123([S](CC[N]3(Cc3[n]2cccc3)CC[S]1C)C)[OH]C.Cl(=O)(=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: 20.2104 ± 0.0006 Å
• b: 10.5822 ± 0.0002 Å
• c: 21.1025 ± 0.0006 Å
• α: 90°
• β: 101.624 ± 0.001°
• γ: 90°
• Cell volume: 4420.6 ± 0.2 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: 0.1001
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No