Information card for entry 7040021

Structure parameters

• Formula: C18 H27 N5 Ni O4
• Calculated formula: C18 H27 N5 Ni O4
• SMILES: [Ni]123N(c4c(cccc4)N1C(=O)C(=O)N3C)C(=O)C(=[N]2C)OCC.C[N+](C)(C)C
• Title of publication: Nucleophilic reactivity and electrocatalytic reduction of halogenated organic compounds by nickel o-phenylenedioxamidate complexes.
• Authors of publication: Das, Siva Prasad; Ganguly, Rakesh; Li, Yongxin; Soo, Han Sen
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 34
• Pages of publication: 13556 - 13564
• a: 25.97 ± 0.003 Å
• b: 8.6558 ± 0.0007 Å
• c: 18.0823 ± 0.0017 Å
• α: 90°
• β: 105.855 ± 0.003°
• γ: 90°
• Cell volume: 3910.1 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.1674
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No