Information card for entry 4328633

Structure parameters

• Formula: C29 H51 Cu2 N9 O19
• Calculated formula: C29 H51 Cu2 N9 O19
• SMILES: [Cu]12([n]3ccccc3c3cn(Cc4cccc(Cn5cc6c7cccc[n]7[Cu]([n]6n5)([OH2])(OC(=O)C)OC(C)=[O]2)n4)n[n]13)(OC(=O)C)OC(=O)C.O.O.O.O.O.O.O.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: 10.2691 ± 0.0007 Å
• b: 12.8215 ± 0.0009 Å
• c: 16.9733 ± 0.0011 Å
• α: 69.908 ± 0.001°
• β: 81.982 ± 0.001°
• γ: 83.833 ± 0.001°
• Cell volume: 2074 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No