Information card for entry 4086716

Structure parameters

• Formula: C74 H112 N2 Ni2 P4 Si2
• Calculated formula: C74 H112 N2 Ni2 P4 Si2
• SMILES: [Ni]12([P](c3ccccc3[Si]([H]2)(c2ccccc2[P]1(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1)[N]#[N][Ni]12[P](c3ccccc3[Si]([H]2)(c2ccccc2[P]1(C1CCCCC1)C1CCCCC1)C)(C1CCCCC1)C1CCCCC1
• Title of publication: Dinitrogen-Facilitated Reversible Formation of a Si‒H Bond in a Pincer-Supported Ni Complex
• Authors of publication: Charboneau, David J.; Balcells, David; Hazari, Nilay; Lant, Hannah M. C.; Mayer, James M.; Melvin, Patrick R.; Mercado, Brandon Q.; Morris, Wesley D.; Repisky, Michal; Suh, Hee-Won
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 18
• Pages of publication: 3154
• a: 35.107 ± 0.003 Å
• b: 14.1275 ± 0.0002 Å
• c: 40.221 ± 0.005 Å
• α: 90°
• β: 104.697 ± 0.008°
• γ: 90°
• Cell volume: 19296 ± 3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0835
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No