Information card for entry 7053862

Structure parameters

• Chemical name: bis(mu2-(2-hydroxyethylamino ethanolato)-bis(o-methoxybenzoate)-di copper(II)
• Formula: C28 H42 Cu2 N2 O12
• Calculated formula: C28 H42 Cu2 N2 O12
• SMILES: C1[N]2(CC[OH][Cu]32(OC(=O)c2ccccc2OC)[O](C1)[Cu]12([N](CC[O]31)(CC[OH]2)CCO)OC(=O)c1ccccc1OC)CCO
• 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: 10.9061 ± 0.0002 Å
• b: 8.5014 ± 0.0003 Å
• c: 16.9111 ± 0.0005 Å
• α: 90°
• β: 95.522 ± 0.0012°
• γ: 90°
• Cell volume: 1560.67 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0896
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No