Information card for entry 1514997

Structure parameters

• Common name: {[SiP(Ph)3]Ni-CO}{BArF}
• Formula: C87 H54 B F24 Ni O P3 Si
• Calculated formula: C87 H54 B F23.974 Ni O P3 Si
• SMILES: [Ni]123(C#[O])[Si](c4c([P]1(c1ccccc1)c1ccccc1)cccc4)(c1c(cccc1)[P]3(c1ccccc1)c1ccccc1)c1c([P]2(c2ccccc2)c2ccccc2)cccc1.[B-](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Thermally stable N2 and H2 adducts of cationic nickel(ii)
• Authors of publication: Tsay, Charlene; Peters, Jonas C.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1313
• a: 13.2892 ± 0.0005 Å
• b: 15.457 ± 0.0006 Å
• c: 20.2883 ± 0.0007 Å
• α: 74.851 ± 0.001°
• β: 85.107 ± 0.001°
• γ: 83.842 ± 0.001°
• Cell volume: 3992.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0733
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No