Information card for entry 7704100

Structure parameters

• Formula: C20 H20 Cl2 N4 Ni
• Calculated formula: C20 H20 Cl2 N4 Ni
• SMILES: [Ni]12(Cl)(Cl)[n]3c(N=[N]2c2ccccc2)cccc3C[NH]1c1c(cccc1C)C
• 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: 9.0074 ± 0.0005 Å
• b: 9.9859 ± 0.0006 Å
• c: 11.7946 ± 0.0006 Å
• α: 87.05 ± 0.004°
• β: 75.671 ± 0.004°
• γ: 71.025 ± 0.005°
• Cell volume: 971.54 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No