Information card for entry 4328629

Structure parameters

• Formula: C28 H24 Cl2 Cu N16 O8
• Calculated formula: C28 H24 Cl2 Cu N16 O8
• SMILES: c1c2c3cn(Cc4nc(ccc4)CN=N#N)n[n]3[Cu]3(OCl(=O)(=O)=O)([n]2ccc1)([n]1ccccc1c1cn(Cc2cccc(CN=N#N)n2)n[n]31)OCl(=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: 8.359 ± 0.0006 Å
• b: 8.3744 ± 0.0006 Å
• c: 13.345 ± 0.0013 Å
• α: 98.447 ± 0.001°
• β: 92.964 ± 0.001°
• γ: 114.866 ± 0.001°
• Cell volume: 831.64 ± 0.12 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No