Information card for entry 4307734

Structure parameters

• Formula: C12 H15 Cl2 N3 O Zn
• Calculated formula: C12 H15 Cl2 N3 O Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2cc(C)c(OC)c(c2Cn2[n]1ccc2)C
• 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: 17.888 ± 0.002 Å
• b: 14.947 ± 0.001 Å
• c: 14.418 ± 0.001 Å
• α: 90°
• β: 116.38 ± 0.002°
• γ: 90°
• Cell volume: 3453.5 ± 0.5 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: 0.0501
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0781
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No