Information card for entry 4319615

Structure parameters

• Formula: C15 H28 Cl2 N4 O9 S2 Zn
• Calculated formula: C15 H28 Cl2 N4 O9 S2 Zn
• SMILES: [Zn]123([S](CC[N]3(Cc3[n]2c(N)ccc3)CC[S]1C)C)[O]=CN(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 9.5182 ± 0.0003 Å
• b: 11.343 ± 0.0003 Å
• c: 11.4818 ± 0.0002 Å
• α: 84.9683 ± 0.0018°
• β: 87.3436 ± 0.0017°
• γ: 82.0546 ± 0.0013°
• Cell volume: 1222.26 ± 0.05 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No