Information card for entry 4130025

Structure parameters

• Formula: C44 H45 Br N4 Ni
• Calculated formula: C44 H45 Br N4 Ni
• SMILES: Br[Ni]12=C3N(c4ccccc4N3c3c(cccc3C(C)C)C(C)C)c3cccc(N4C=1N(c1ccccc41)c1c(cccc1C(C)C)C(C)C)c23
• 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: 8.6747 ± 0.0004 Å
• b: 13.9513 ± 0.0007 Å
• c: 16.8043 ± 0.0008 Å
• α: 111.461 ± 0.0018°
• β: 101.546 ± 0.002°
• γ: 97.071 ± 0.002°
• Cell volume: 1810.91 ± 0.15 ų
• Cell temperature: 99.99 K
• Ambient diffraction temperature: 99.99 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: 0.037
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No