Information card for entry 2230111

Structure parameters

• Chemical name: Tetrakis(μ-3-methoxybenzoato- κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)]
• Formula: C36 H34 Cu2 N2 O12
• Calculated formula: C36 H34 Cu2 N2 O12
• SMILES: [N](#CC)[Cu]1234[O]=C(c5cc(ccc5)OC)O[Cu]4([N]#CC)([O]=C(c4cc(ccc4)OC)O1)(OC(c1cc(OC)ccc1)=[O]3)[O]=C(c1cc(OC)ccc1)O2
• Title of publication: Tetrakis(μ-3-methoxybenzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^)bis[acetonitrilecopper(II)]
• Authors of publication: Kar, Sanjib; Garai, Antara; Bala, Sukhen; Purohit, Chandra Shekhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: m557
• a: 7.2117 ± 0.0007 Å
• b: 19.6502 ± 0.0003 Å
• c: 12.6186 ± 0.0009 Å
• α: 90°
• β: 90.016 ± 0.009°
• γ: 90°
• Cell volume: 1788.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0591
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No