Information card for entry 7114723

Structure parameters

• Formula: C13 H20 N2 O2 S Zn
• Calculated formula: C13 H20 N2 O2 S Zn
• SMILES: [Zn]12([n]3ccccc3CC[N]1(C)CC(S2)(C)C)OC=O
• Title of publication: A model complex of a possible intermediate in the mechanism of action of peptide deformylase: first example of an (N2S)zinc(ii)-formate complex
• Authors of publication: Chang, SeChin; Sommer, Roger D.; Rheingold, Arnold L.; Goldberg, David P.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2396
• a: 8.3772 ± 0.0004 Å
• b: 15.7976 ± 0.0008 Å
• c: 11.6276 ± 0.0006 Å
• α: 90°
• β: 93.017 ± 0.001°
• γ: 90°
• Cell volume: 1536.66 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0365
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 0.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No