Information card for entry 4307738

Structure parameters

• Formula: C30 H46 Cl2 Cu N6 O6
• Calculated formula: C30 H46 Cl2 Cu N6 O6
• SMILES: [Cu]1234([n]5c(c(c(c(c5)C)OC)C)[C@@H](C(C)(C)[OH]3)n3ccc[n]13)[n]1c([C@H](C(C)(C)[OH]4)n3ccc[n]23)c(c(c(c1)C)OC)C.[Cl-].O.[Cl-].O
• 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: 14.037 ± 0.008 Å
• b: 18.297 ± 0.006 Å
• c: 13.928 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3577 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1291
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No