Information card for entry 4328627

Structure parameters

• Formula: C26 H22 Cl2 Cu N10 O8
• Calculated formula: C26 H22 Cl2 Cu N10 O8
• SMILES: O(Cl(=O)(=O)=O)[Cu]12([n]3c(cn(Cc4ccccn4)n3)c3[n]2cccc3)([n]2c(cn(Cc3ccccn3)n2)c2[n]1cccc2)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: 7.709 ± 0.0008 Å
• b: 15.0327 ± 0.0015 Å
• c: 12.5632 ± 0.0013 Å
• α: 90°
• β: 91.942 ± 0.001°
• γ: 90°
• Cell volume: 1455.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0734
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No