Information card for entry 7704107

Structure parameters

• Formula: C18 H14 I2 N4 Ni
• Calculated formula: C18 H14 I2 N4 Ni
• SMILES: I[Ni]12(I)[N](=Nc3[n]1c(C=[N]2c1ccccc1)ccc3)c1ccccc1
• 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: 10.3761 ± 0.0006 Å
• b: 15.2932 ± 0.0009 Å
• c: 11.9597 ± 0.0007 Å
• α: 90°
• β: 95.102 ± 0.001°
• γ: 90°
• Cell volume: 1890.29 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• 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: 0.0322
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No