Information card for entry 4307739

Structure parameters

• Formula: C34 H48 Cl4 N8 O4 Zn2
• Calculated formula: C34 H48 Cl4 N8 O4 Zn2
• SMILES: c1ccn2[C@@H]3c4c(c(c(c[n]4[Zn]45([n]12)([OH]C3(C)C)[n]1c([C@@H](C(C)(C)[OH]5)n2ccc[n]42)c(c(c(c1)C)OC)C)C)OC)C.C(#N)C.Cl[Zn](Cl)(Cl)Cl.CC#N
• Title of publication: A New Chiral N,N',O-Donor Heteroscorpionate Ligand. Structures of Ni2+, Cu2+, Zn2+ Complexes and Study of Solution Equilibria by Means of 1H NMR/UV-Vis Titrations and EXSY NMR Spectroscopy
• Authors of publication: Marcello Gennari; Matteo Tegoni; Maurizio Lanfranchi; Maria Angela Pellinghelli; Luciano Marchiò
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3367 - 3377
• a: 26.383 ± 0.003 Å
• b: 9.016 ± 0.002 Å
• c: 22.609 ± 0.002 Å
• α: 90°
• β: 125.33 ± 0.02°
• γ: 90°
• Cell volume: 4387.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.861
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No