Information card for entry 7018577

Structure parameters

• Chemical name: μ-[2,8-dimethyl-5,11-bis(pyridin-2-ylethyl)-1,4,5,6,7,10,11,12- octahydroimidazo[4,5-h]imidazo[4,5-c]-[1,6]-diazecine] bis [diacuacopper(II)] perchlorate dihydrate
• Formula: C26 H44 Cl4 Cu2 N8 O22
• Calculated formula: C26 H44 Cl4 Cu2 N8 O22
• SMILES: c1([n]2c3c([nH]1)C[N]14Cc5c(C[N]6(C3)CCc3[n](cccc3)[Cu]26([OH2])[OH2])[nH]c([n]5[Cu]4([n]2c(CC1)cccc2)([OH2])[OH2])C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O.O
• Title of publication: Mechanistic insight on the catecholase activity of dinuclear copper complexes with distant metal centers.
• Authors of publication: Mendoza-Quijano, María Rosa; Ferrer-Sueta, Gerardo; Flores-Álamo, Marcos; Aliaga-Alcalde, Núria; Gómez-Vidales, Virginia; Ugalde-Saldívar, Víctor M; Gasque, Laura
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 4985 - 4997
• a: 10.561 ± 0.0005 Å
• b: 14.9935 ± 0.0007 Å
• c: 13.4829 ± 0.0006 Å
• α: 90°
• β: 101.28 ± 0.004°
• γ: 90°
• Cell volume: 2093.73 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No