Information card for entry 2212036

Structure parameters

• Chemical name: Bis{μ-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(4-methylbenzoato)dicopper(II) dihydrate
• Formula: C28 H46 Cu2 N2 O12
• Calculated formula: C28 H46 Cu2 N2 O12
• SMILES: C1C[N]23CC[OH][Cu]43([OH]1)([O]1CC[N]35CC[OH][Cu]15([OH]CC3)([O]4CC2)OC(=O)c1ccc(C)cc1)OC(=O)c1ccc(C)cc1.O.O
• Title of publication: Bis{μ-2-[bis(2-hydroxyethyl)amino]ethanolato}bis(4-methylbenzoato)dicopper(II) dihydrate
• Authors of publication: Kirillov, Alexander M.; Haukka, Matti; Kopylovich, Maximilian N.; Pombeiro, Armando J. L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: m526 - m528
• a: 7.5137 ± 0.0005 Å
• b: 7.9384 ± 0.0005 Å
• c: 14.3761 ± 0.001 Å
• α: 75.422 ± 0.003°
• β: 87.976 ± 0.004°
• γ: 70.805 ± 0.004°
• Cell volume: 782.69 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0588
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes