Information card for entry 4115084

Structure parameters

• Formula: C26 H44 Cl N5 O5 S Zn
• Calculated formula: C26 H44 Cl N5 O5 S Zn
• SMILES: [Zn]123([S](CC)CC[N]1(Cc1[n]2c(NCC(C)(C)C)ccc1)Cc1[n]3c(NCC(C)(C)C)ccc1)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Mononuclear Nitrogen/Sulfur-Ligated Zinc Methoxide and Hydroxide Complexes: Investigating Ligand Effects on the Hydrolytic Stability of Zinc Alkoxide Species
• Authors of publication: Dewain K. Garner; Sarah B. Fitch; Lenore H. McAlexander; Lisa M. Bezold; Atta M. Arif; Lisa M. Berreau
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 9970 - 9971
• a: 10.415 ± 0.0002 Å
• b: 14.4189 ± 0.0003 Å
• c: 21.0052 ± 0.0004 Å
• α: 90°
• β: 103.71 ± 0.0007°
• γ: 90°
• Cell volume: 3064.54 ± 0.1 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 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: 0.0617
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No