Information card for entry 2211531

Structure parameters

• Chemical name: Tetrakis(μ-2-nitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aquacopper(II)] ethanol solvate
• Formula: C32 H32 Cu2 N4 O20
• Calculated formula: C32 H32 Cu2 N4 O20
• SMILES: C1(c2c(cccc2)N(=O)=O)=[O][Cu]234([O]=C(c5c(N(=O)=O)cccc5)O[Cu]2(O1)([O]=C(c1c(cccc1)N(=O)=O)O3)([O]=C(c1c(N(=O)=O)cccc1)O4)[OH2])[OH2].OCC.OCC
• Title of publication: Tetrakis(μ-2-nitrobenzoato-κ^2^<i>O</i>:<i>O</i>')bis[aquacopper(II)] ethanol disolvate
• Authors of publication: Moncol, Jan; Kavalírová, Jana; Lis, Tadeusz; Valigura, Dušan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: m3217 - m3219
• a: 8.326 ± 0.003 Å
• b: 20.028 ± 0.006 Å
• c: 10.803 ± 0.003 Å
• α: 90°
• β: 97.77 ± 0.03°
• γ: 90°
• Cell volume: 1784.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.038
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes