Information card for entry 7034465

Structure parameters

• Chemical name: [{[(t-BuC6H4)3CCONH](n-BuCONH)C6H3COO}4Ca2(H2O)5(dioxane)]-4(dioxane)-4(H2O)
• Formula: C196 H270 Ca2 N8 O35
• Calculated formula: C196 H252 Ca2 N8 O35
• Title of publication: Synthesis and structures of soluble magnesium and zinc carboxylates containing intramolecular NHO hydrogen bonds in nonpolar solvents.
• Authors of publication: Okamura, Taka-Aki; Furuya, Ryosuke; Onitsuka, Kiyotaka
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 16
• Pages of publication: 7512 - 7523
• a: 18.0688 ± 0.0018 Å
• b: 11.3006 ± 0.0012 Å
• c: 50.441 ± 0.005 Å
• α: 90°
• β: 108.006 ± 0.006°
• γ: 90°
• Cell volume: 9795 ± 1.8 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.3361
• Residual factor for significantly intense reflections: 0.1481
• Weighted residual factors for significantly intense reflections: 0.361
• Weighted residual factors for all reflections included in the refinement: 0.4705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No