Information card for entry 1514993

Structure parameters

• Common name: {[SiP(iPr)3]Ni-NCMe}{BArF}
• Formula: C70 H69 B F24 N Ni P3 Si
• Calculated formula: C70 H69 B F24 N Ni P3 Si
• SMILES: [Ni]123([N]#CC)[Si](c4c([P]1(C(C)C)C(C)C)cccc4)(c1c([P]2(C(C)C)C(C)C)cccc1)c1c([P]3(C(C)C)C(C)C)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: 12.8286 ± 0.0008 Å
• b: 14.9103 ± 0.001 Å
• c: 38.095 ± 0.003 Å
• α: 90°
• β: 96.779 ± 0.001°
• γ: 90°
• Cell volume: 7235.8 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No