Information card for entry 1514994

Structure parameters

• Common name: {[SiP(iPr)3]Ni-CO}{BArF}
• Formula: C69 H66 B Cl F24 Ni O P3 Si
• Calculated formula: C68.873 H66 B Cl0.127 F24 Ni O0.873 P3 Si
• SMILES: [Ni]123([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)C#[O].[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: 26.3375 ± 0.0011 Å
• b: 19.5435 ± 0.0008 Å
• c: 27.2078 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14004.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1443
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No