Information card for entry 4346821

Structure parameters

• Chemical name: [Cu3(m-methoxy-carboxylato)4(H2-triethanolamine)2]
• Formula: C44 H56 Cu3 N2 O18
• Calculated formula: C44 H56 Cu3 N2 O18
• SMILES: [Cu]12([O]=C(c3cc(OC)ccc3)O[Cu]34([O]1CC[N]3(CCO)CC[OH]4)OC(=O)c1cc(OC)ccc1)[O]1[Cu]3([OH]CC[N]3(CC1)CCO)([O]=C(O2)c1cc(OC)ccc1)OC(=O)c1cc(OC)ccc1
• Title of publication: Metal-Metal Interactions in Trinuclear Copper(II) Complexes [Cu3(RCOO)4(H2TEA)2] and Binuclear [Cu2(RCOO)2(H2TEA)2]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies.
• Authors of publication: Ozarowski, Andrew; Calzado, Carmen J.; Sharma, Raj Pal; Kumar, Santosh; Jezierska, Julia; Angeli, Celestino; Spizzo, Federico; Ferretti, Valeria
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 24
• Pages of publication: 11916 - 11934
• a: 13.4231 ± 0.0001 Å
• b: 13.425 ± 0.0001 Å
• c: 26.0803 ± 0.0003 Å
• α: 90°
• β: 98.142 ± 0.0004°
• γ: 90°
• Cell volume: 4652.43 ± 0.07 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: 0.0728
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No