Information card for entry 4300189

Structure parameters

• Formula: C34 H70 Cl4 N12 Ni2 O18
• Calculated formula: C34 H66 Cl4 N12 Ni2 O18
• SMILES: c12c(C[N]34[Ni]567([N]8(C1)CC[NH]5CC[NH]6CC8)[NH](CC4)CC[NH]7CC3)cc1c(c2)C[N]23[Ni]456([N]7(C1)CC[NH]4CC[NH]5CC7)[NH](CC2)CC[NH]6CC3.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O
• Title of publication: Coordination Chemistry of a Novel Tetramacrocyclic Ligand Derived from 1,4,7-Triazacyclononane: Synthesis, Structure, and Properties of Nickel(II) and Copper(II) Complexes
• Authors of publication: Bim Graham; Martin J. Grannas; Milton T. W. Hearn; Christopher M. Kepert; Leone Spiccia; Brian W. Skelton; Allan H. White
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1092 - 1099
• a: 9.497 ± 0.003 Å
• b: 13.665 ± 0.005 Å
• c: 19.355 ± 0.006 Å
• α: 90°
• β: 100.57 ± 0.02°
• γ: 90 ± 0.009°
• Cell volume: 2469.2 ± 1.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.111
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for all reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections: 1.931
• Goodness-of-fit parameter for all reflections included in the refinement: 2.321
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No