Information card for entry 4318153

Structure parameters

• Formula: C26 H39 Cl N4 O5 S2 Zn
• Calculated formula: C26 H39 Cl N4 O5 S2 Zn
• SMILES: [Zn]123([S](CC)CC[N]2(CC[S]1CC)Cc1[n]3c(NCC(C)(C)C)ccc1)Oc1ccc(cc1)C#N.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis and Characterization of Mononuclear Zinc Aryloxide Complexes Supported by Nitrogen/Sulfur Ligands Possessing an Internal Hydrogen Bond Donor
• Authors of publication: Dewain K. Garner; Russell A. Allred; Kyle J. Tubbs; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 3533 - 3541
• a: 15.2217 ± 0.0002 Å
• b: 9.6944 ± 0.0002 Å
• c: 20.6876 ± 0.0004 Å
• α: 90°
• β: 97.0568 ± 0.0007°
• γ: 90°
• Cell volume: 3029.65 ± 0.09 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/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No