Information card for entry 4122790

Structure parameters

• Chemical name: [{(t-BuC6H4)3CCONH](n-BuCONH)C6H3COO}2Mg(H2O)4]-5(dioxane)-2H2O
• Formula: C108 H158 Mg N4 O24
• Calculated formula: C108 H158 Mg N4 O24
• 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: 11.2149 ± 0.0009 Å
• b: 15.3785 ± 0.0012 Å
• c: 15.982 ± 0.0011 Å
• α: 91.046 ± 0.006°
• β: 93.877 ± 0.007°
• γ: 98.227 ± 0.007°
• Cell volume: 2720.7 ± 0.4 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: 0.0901
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1861
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No