Information card for entry 7704102

Structure parameters

• Formula: C18 H14 Cl2 N4 Ni
• Calculated formula: C18 H14 Cl2 N4 Ni
• SMILES: [Ni]12(Cl)(Cl)[n]3c(C=[N]2c2ccccc2)cccc3N=[N]1c1ccccc1
• Title of publication: Dehydrogenation of amines in aryl-amine functionalized pincer-like nitrogen-donor redox non-innocent ligands via ligand reduction on a Ni(ii) template.
• Authors of publication: Khatua, Manas; Goswami, Bappaditya; Samanta, Subhas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 20
• Pages of publication: 6816 - 6831
• a: 13.7101 ± 0.0008 Å
• b: 14.8189 ± 0.0006 Å
• c: 17.3058 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3516 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.047
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No