Information card for entry 1514996

Structure parameters

• Common name: {[SiP(Ph)3]Ni-N2}{BArF}
• Formula: C86 H54 B F24 N2 Ni P3 Si
• Calculated formula: C86 H54 B F24 N2 Ni P3 Si
• SMILES: [Ni]123([N]#N)[Si](c4c([P]1(c1ccccc1)c1ccccc1)cccc4)(c1c([P]2(c2ccccc2)c2ccccc2)cccc1)c1c([P]3(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: 13.2952 ± 0.0006 Å
• b: 15.4595 ± 0.0007 Å
• c: 20.2687 ± 0.001 Å
• α: 74.996 ± 0.003°
• β: 84.981 ± 0.003°
• γ: 83.775 ± 0.003°
• Cell volume: 3992.6 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No