Information card for entry 2229053

Structure parameters

• Chemical name: Tetrakis(μ~2~-2-methyl-3,5-dinitrobenzoato- κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[aquacopper(II)] tetrahydrate
• Formula: C32 H32 Cu2 N8 O30
• Calculated formula: C32 H32 Cu2 N8 O30
• SMILES: O1[Cu]234([OH2])[O]=C(c5c(c(cc(c5)N(=O)=O)N(=O)=O)C)O[Cu]4([O]=C(c4c(c(cc(c4)N(=O)=O)N(=O)=O)C)O2)([O]=C1c1c(c(N(=O)=O)cc(N(=O)=O)c1)C)(OC(=[O]3)c1c(c(N(=O)=O)cc(N(=O)=O)c1)C)[OH2].O.O.O.O
• Title of publication: Tetrakis(μ~2~-2-methyl-3,5-dinitrobenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[aquacopper(II)] tetrahydrate
• Authors of publication: Danish, Muhammad; Ghafoor, Sabiha; Tahir, M. Nawaz; Ahmad, Nazir; Nisa, Mehwish
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m168 - m169
• a: 8.9757 ± 0.0003 Å
• b: 22.5582 ± 0.0008 Å
• c: 11.2698 ± 0.0003 Å
• α: 90°
• β: 104.443 ± 0.001°
• γ: 90°
• Cell volume: 2209.74 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0476
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes