Information card for entry 4318528

Structure parameters

• Formula: C16 H29 Cl2 N3 O9 S3 Zn
• Calculated formula: C16 H29 Cl2 N3 O9 S3 Zn
• 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: 19.0576 ± 0.0006 Å
• b: 11.8345 ± 0.0002 Å
• c: 23.7508 ± 0.0007 Å
• α: 90°
• β: 104.522 ± 0.0012°
• γ: 90°
• Cell volume: 5185.5 ± 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: 0.1487
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No