Information card for entry 7009044

Structure parameters

• Chemical name: 2-{[1,2-ethanediyilbis(nitrilomethyllidyne)]-2'dichlorophenolate) benzenethiolate}nickel(II)
• Formula: C17 H14 Cl2 N2 Ni O S
• Calculated formula: C17 H14 Cl2 N2 Ni O S
• SMILES: [Ni]123Sc4ccccc4C=[N]2CCC[N]1=Cc1cc(cc(c1O3)Cl)Cl
• Title of publication: Nickel(II) complexes with N2OS and N2S2 co-ordination spheres: reduction and spectroscopic study of the corresponding Ni(I) complexes
• Authors of publication: Gomes, Lígia; Pereira, Eulália; de Castro, Baltazar
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 8
• Pages of publication: 1373
• a: 7.511 ± 0.002 Å
• b: 11.616 ± 0.004 Å
• c: 19.228 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.6 ± 0.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1109
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.2009
• Weighted residual factors for significantly intense reflections: 0.1562
• Goodness-of-fit parameter for all reflections: 1.034
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No