Information card for entry 2013949

Structure parameters

• Chemical name: Di-μ-aqua-bis[(N-salicylidene-β-alaninato-κ^3^O,N,O')copper(II)] urea disolvate
• Formula: C22 H30 Cu2 N6 O10
• Calculated formula: C22 H30 Cu2 N6 O10
• SMILES: C1(=O)CC[N]2[Cu]3(O1)([OH2][Cu]14(Oc5c(C=[N]1CCC(=O)O4)cccc5)[OH2]3)Oc1c(C=2)cccc1.C(=O)(N)N.C(=O)(N)N
• Title of publication: Di-μ-aqua-bis[(<i>N</i>-salicylidene-β-alaninato-κ^3^<i>O,N,O</i>')copper(II)] urea disolvate
• Authors of publication: Oľga Švajlenová; Ján Vančo; Jaromír Marek
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m275 - m277
• a: 7.3218 ± 0.001 Å
• b: 9.0547 ± 0.0014 Å
• c: 10.7935 ± 0.0015 Å
• α: 105.638 ± 0.013°
• β: 108.079 ± 0.012°
• γ: 98.697 ± 0.012°
• Cell volume: 633.14 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0364
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes