Information card for entry 4122793

Structure parameters

• Chemical name: [Zn(H2O)4{O2CC6H4NHCOC(C6H4-t-Bu)3}2]-7(dioxane)
• Formula: C106 H152 N2 O24 Zn
• Calculated formula: C106 H152 N2 O24 Zn
• Title of publication: Regulation of the Hydrolytic Activity of Mg(2+)-Dependent Phosphatase Models by Intramolecular NH···O Hydrogen Bonds.
• Authors of publication: Okamura, Taka-Aki; Furuya, Ryosuke; Onitsuka, Kiyotaka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 42
• Pages of publication: 14639 - 14641
• a: 11.0889 ± 0.0012 Å
• b: 14.4891 ± 0.0016 Å
• c: 16.502 ± 0.002 Å
• α: 84.685 ± 0.006°
• β: 82.201 ± 0.006°
• γ: 85.359 ± 0.006°
• Cell volume: 2609.2 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2576
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No