Information card for entry 7053863

Structure parameters

• Chemical name: bis(mu2-(2-hydroxyethylamino ethanolato)-bis(m-methoxybenzoate)-di copper(II)dihydrate
• Formula: C28 H46 Cu2 N2 O14
• Calculated formula: C28 H46 Cu2 N2 O14
• SMILES: C1C[N]2([Cu]3(OC(=O)c5cccc(OC)c5)([OH]1)[O](CC2)[Cu]12([N](CC[OH]2)(CCO)CC[O]31)OC(=O)c1cccc(OC)c1)CCO.O.O
• Title of publication: Magnetic behaviour vs. structural changes in an isomeric series of binuclear copper(ii) complexes: an experimental and theoretical study
• Authors of publication: Sharma, Raj Pal; Saini, Anju; Venugopalan, Paloth; Ferretti, Valeria; Spizzo, Federico; Angeli, Celestino; Calzado, Carmen J.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 2
• Pages of publication: 574
• a: 7.5706 ± 0.0002 Å
• b: 8.336 ± 0.0002 Å
• c: 15.0758 ± 0.0004 Å
• α: 96.122 ± 0.001°
• β: 99.627 ± 0.001°
• γ: 114.943 ± 0.001°
• Cell volume: 833.65 ± 0.04 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0467
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No