Information card for entry 4325997

Structure parameters

• Formula: C20 H35 Cl2 N7 Ni O8
• Calculated formula: C20 H35 Cl2 N7 Ni O8
• SMILES: [Ni]1234[N]5NC(N[N]3=C(CC([NH]2CC[NH]1C(CC=5C)(C)C)(C)C)C)c1[n]4cccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• 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: 8.433 ± 0.003 Å
• b: 15.889 ± 0.004 Å
• c: 20.827 ± 0.005 Å
• α: 90°
• β: 94.58 ± 0.02°
• γ: 90°
• Cell volume: 2781.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1232
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 0.791
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No