Information card for entry 7005827

Structure parameters

• Formula: C46 H52 Cu5 N6 O24
• Calculated formula: C46 H44 Cu5 N6 O24
• SMILES: c1cccc2C3(c4cccc5[n]4[Cu]467[O]3[Cu]38([n]12)([O]=C(C)[O]7[Cu]1([n]2c(C5([O]41)O)cccc2)([O]=C(C)O6)OC(=O)C)[n]1ccccc1C1(c2cccc4[n]2[Cu]56([O]31)[O]1C4(O)c3[n](cccc3)[Cu]1([O]=C(C)O5)([O]6C(=[O]8)C)OC(=O)C)O)O.O.O.O.O
• Title of publication: An "S"-shaped pentanuclear CuII cluster derived from the metal-assisted hydrolysis of pyCOpyCOpy: structural, magnetic and spectroscopic studies.
• Authors of publication: Boudalis, Athanassios K.; Raptopoulou, Catherine P.; Psycharis, Vassilis; Sanakis, Yiannis; Abarca, Belén; Ballesteros, Rafael; Chadlaoui, Mimoun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3582 - 3589
• a: 13.108 ± 0.012 Å
• b: 10.539 ± 0.009 Å
• c: 10.636 ± 0.01 Å
• α: 100.09 ± 0.04°
• β: 110.7 ± 0.03°
• γ: 95.96 ± 0.03°
• Cell volume: 1331 ± 2 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.082
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2059
• Weighted residual factors for all reflections included in the refinement: 0.2162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No