Information card for entry 7060705

Structure parameters

• Formula: C18 H21 Cl3 N6 Ni O4
• Calculated formula: C18 H21 Cl3 N6 Ni O4
• Title of publication: Synthesis and crystal structure of the simultaneous binding of Ni(ii) cation and chloride by the protonated 2,4,6 tris-(2-pyridyl)-1,3,5 triazine ligand: theoretical investigations of anion⋯π, π⋯π and hydrogen bonding interactions
• Authors of publication: Pal, Pampi; Das, Kinsuk; Hossain, Anowar; Gomila, Rosa M.; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 11689 - 11696
• a: 12.5147 ± 0.001 Å
• b: 14.4871 ± 0.0013 Å
• c: 13.4749 ± 0.0011 Å
• α: 90°
• β: 107.825 ± 0.002°
• γ: 90°
• Cell volume: 2325.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No