Information card for entry 7054000

Structure parameters

• Common name: [CuL1](ClO4)2
• Formula: C32 H44 Cl2 Cu N8 O12
• Calculated formula: C32 H44 Cl2 Cu N8 O12
• SMILES: C1COCC[O]2[Cu]3456[n]7c(C[N]13CC[O]4CCOCC[N]6(CC2)Cc1cn(n[n]51)Cc1ccccc1)cn(n7)Cc1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Click synthesis of symmetric bis-triazol ligands and full characterisation of their copper(ii)-complexes
• Authors of publication: Benkhellat, Zakia; Allali, Mustapha; Beley, Marc; Wenger, Emmanuel; Bernard, Maxime; Parizel, Nathalie; Selmeczi, Katalin; Joly, Jean-Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 419
• a: 9.1849 ± 0.0015 Å
• b: 9.2931 ± 0.0008 Å
• c: 11.8913 ± 0.0012 Å
• α: 98.876 ± 0.004°
• β: 108.784 ± 0.005°
• γ: 105.48 ± 0.006°
• Cell volume: 893.4 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0286
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No