Information card for entry 7034466

Structure parameters

• Chemical name: [{[(t-BuC6H4)3CCONH](n-BuCONH)C6H3COO}2Mg(EtOH)4]-4(EtOH)
• Formula: C104 H154 Mg N4 O16
• Calculated formula: C104 H154 Mg N4 O16
• SMILES: C(=O)(c1c(NC(=O)C(c2ccc(cc2)C(C)(C)C)(c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cccc1NC(=O)CCCC)O[Mg]([OH]CC)([OH]CC)([OH]CC)([OH]CC)OC(=O)c1c(NC(=O)C(c2ccc(cc2)C(C)(C)C)(c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)cccc1NC(=O)CCCC.OCC.OCC.OCC.OCC
• 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: 28.1365 ± 0.001 Å
• b: 11.8861 ± 0.0004 Å
• c: 31.198 ± 0.002 Å
• α: 90°
• β: 102.064 ± 0.007°
• γ: 90°
• Cell volume: 10203.2 ± 0.9 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.1942
• Weighted residual factors for all reflections included in the refinement: 0.2164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No