Information card for entry 4328632

Structure parameters

• Formula: C42 H38 Cl2 Cu N18 O10
• Calculated formula: C42 H38 Cl2 Cu N18 O10
• SMILES: c1cccc2c3cn(Cc4nc(ccc4)Cn4nnc(c4)c4ncccc4)n[n]3[Cu]3([n]12)([n]1ccccc1c1cn(Cc2nc(ccc2)Cn2nnc(c2)c2ncccc2)n[n]31)([OH2])[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• Title of publication: Structurally Diverse Copper(II) Complexes of Polyaza Ligands Containing 1,2,3-Triazoles: Site Selectivity and Magnetic Properties
• Authors of publication: Pampa M. Guha; Hoa Phan; Jared S. Kinyon; Wendy S. Brotherton; Kesavapillai Sreenath; J. Tyler Simmons; Zhenxing Wang; Ronald J. Clark; Naresh S. Dalal; Michael Shatruk; Lei Zhu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3465 - 3477
• a: 8.1689 ± 0.001 Å
• b: 12.2599 ± 0.0015 Å
• c: 13.3365 ± 0.0017 Å
• α: 66.806 ± 0.001°
• β: 80.069 ± 0.001°
• γ: 72.029 ± 0.001°
• Cell volume: 1165.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No