Information card for entry 4130024

Structure parameters

• Formula: C59.8 H66.2 Cl3 N4 Ni O
• Calculated formula: C54 H59 Cl3 N4 Ni O
• 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: 26.8014 ± 0.0017 Å
• b: 26.8014 ± 0.0017 Å
• c: 30.1916 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21687 ± 2 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No