Information card for entry 4325999

Structure parameters

• Formula: C27 H44 Cl3 Cu N8 O13
• Calculated formula: C27 H44 Cl3 Cu N8 O13
• SMILES: [Cu]123[n]4ccccc4C=[N]1N=C(C)CC([NH2+]CC[NH2+]C(C)(C)CC(=N[N]2=Cc1[n]3cccc1)C)(C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CO
• Title of publication: Reactivity of Nickel(II) and Copper(II) Complexes of a β-Aminohydrazone Ligand with Pyridine-2-aldehyde: Macrocyclization vs Unprecedented Pyrazole Ring Synthesis via C-C Bond-Forming Reaction
• Authors of publication: Oindrila Das; Ennio Zangrando; Tapan Kanti Paine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8012 - 8019
• a: 9.4427 ± 0.0008 Å
• b: 20.7633 ± 0.0017 Å
• c: 10.9105 ± 0.0009 Å
• α: 90°
• β: 115.444 ± 0.002°
• γ: 90°
• Cell volume: 1931.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No