Information card for entry 2224682

Structure parameters

• Chemical name: Aquachlorido{μ-6,6'-diethoxy-2,2'-[1,2- phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)sodium(I) <i>N</i>,<i>N</i>-dimethylformamide solvate
• Formula: C27 H31 Cl Cu N3 Na O6
• Calculated formula: C27 H31 Cl Cu N3 Na O6
• SMILES: CC[O]1c2cccc3c2[O]2[Cu]45[N](c6c(cccc6)[N]4=C3)=Cc3cccc4c3[O]5[Na]12([O]4CC)([OH2])Cl.C(=O)N(C)C
• Title of publication: Aquachlorido{μ-6,6'-diethoxy-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato}copper(II)sodium(I) <i>N</i>,<i>N</i>-dimethylformamide solvate
• Authors of publication: Ma, Xiao-Jian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: m45
• a: 12.2528 ± 0.0017 Å
• b: 19.566 ± 0.003 Å
• c: 12.4901 ± 0.0017 Å
• α: 90°
• β: 111.653 ± 0.002°
• γ: 90°
• Cell volume: 2783.1 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0385
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes