Information card for entry 4346823

Structure parameters

• Chemical name: [Cu3(o-methoxy-carboxylato)4(H2-triethanolamine)2]. (acetonitrile)2
• Formula: C48 H62 Cu3 N4 O18
• Calculated formula: C48 H62 Cu3 N4 O18
• SMILES: N#CC.[Cu]12([O]3CC[N]45CC[OH][Cu]35([OH]CC4)([O]=C(c3c(OC)cccc3)O1)OC(=O)c1c(OC)cccc1)[O]1CC[N]34CC[OH][Cu]14([OH]CC3)([O]=C(c1c(OC)cccc1)O2)OC(=O)c1c(OC)cccc1.N#CC
• 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: 11.6469 ± 0.0002 Å
• b: 15.8467 ± 0.0003 Å
• c: 14.0542 ± 0.0003 Å
• α: 90°
• β: 93.566 ± 0.001°
• γ: 90°
• Cell volume: 2588.89 ± 0.09 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: 0.065
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No