Information card for entry 4086717

Structure parameters

• Formula: C38 H56 Ni O P2 Si
• Calculated formula: C38 H56 Ni O P2 Si
• SMILES: [NiH]12([P](c3c([Si]2(C)c2c([P]1(C1CCCCC1)C1CCCCC1)cccc2)cccc3)(C1CCCCC1)C1CCCCC1)C#[O]
• 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: 13.1646 ± 0.0009 Å
• b: 14.958 ± 0.0013 Å
• c: 19.3421 ± 0.0017 Å
• α: 90°
• β: 109.026 ± 0.01°
• γ: 90°
• Cell volume: 3600.7 ± 0.6 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0886
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No