Information card for entry 4319614

Structure parameters

• Formula: C14 H29 Cl2 N3 O10 S2 Zn
• Calculated formula: C14 H29 Cl2 N3 O10 S2 Zn
• Title of publication: Modeling the Active Site Chemistry of Liver Alcohol Dehydrogenase: Mononuclear Zinc Methanol and N,N-Dimethylformamide Complexes of a Nitrogen/Sulfur Ligand Possessing an Internal Hydrogen Bond Donor
• Authors of publication: Lisa M. Berreau; Magdalena M. Makowska-Grzyska; Atta M. Arif
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2212 - 2213
• a: 10.1319 ± 0.0003 Å
• b: 16.3454 ± 0.0004 Å
• c: 14.715 ± 0.0002 Å
• α: 90°
• β: 97.0564 ± 0.0015°
• γ: 90°
• Cell volume: 2418.49 ± 0.1 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 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: 0.0497
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No