Information card for entry 4130026

Structure parameters

• Formula: C44 H45 Br3 N4 Ni
• Calculated formula: C44 H45 Br3 N4 Ni
• SMILES: Br[Ni]12(Br)(Br)=C3N(c4ccccc4N3c3cccc(N4c5ccccc5N(C=24)c2c(cccc2C(C)C)C(C)C)c13)c1c(cccc1C(C)C)C(C)C
• Title of publication: Accessing Pincer Bis(carbene) Ni(IV) Complexes from Ni(II) via Halogen and Halogen Surrogates.
• Authors of publication: Martinez, Gabriel Espinosa; Ocampo, Cristian; Park, Yun Ji; Fout, Alison R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 13
• Pages of publication: 4290 - 4293
• a: 13.3193 ± 0.0016 Å
• b: 18.921 ± 0.002 Å
• c: 15.612 ± 0.0019 Å
• α: 90°
• β: 90.851 ± 0.006°
• γ: 90°
• Cell volume: 3934 ± 0.8 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 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: 0.0249
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No