Information card for entry 4332416

Structure parameters

• Formula: C26 H26 Cu N6 O3 P
• Calculated formula: C26 H26 Cu N6 O3 P
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)[NH2]CC(n3ccc[n]13)n1ccc[n]21.N(=O)(=O)[O-]
• Title of publication: NewN,N,N-Heteroscorpionates Based on 2,2‘-Bis(pyrazolyl)ethanamine and Its Derivatives. Ligands Designed for Probing Supramolecular Interactions
• Authors of publication: Reger, Daniel L.; Semeniuc, Radu F.; Gardinier, James R.; O'Neal, Jennifer; Reinecke, Bryn; Smith, Mark D.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4337 - 4339
• a: 14.4251 ± 0.0007 Å
• b: 14.9688 ± 0.0008 Å
• c: 13.4458 ± 0.0007 Å
• α: 90°
• β: 116.13 ± 0.001°
• γ: 90°
• Cell volume: 2606.6 ± 0.2 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 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: 0.0596
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No