Information card for entry 4068797

Structure parameters

• Formula: C48 H37 B F24 Ni
• Calculated formula: C48 H37 B F24 Ni
• SMILES: [Ni]1234567([CH2]=[C]1(C2)C)[c]1([c]7([c]6([c]5([c]4([c]31C)C)C)C)C)C.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Synthesis and Reactivity of Cationic (Allyl)(arene)nickel(II) and (Allyl)(arene)palladium(II) Complexes
• Authors of publication: O’Connor, Abby R.; Urbin, Stephanie A.; Moorhouse, Rebecca A.; White, Peter S.; Brookhart, Maurice
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 8
• Pages of publication: 2372
• a: 12.4231 ± 0.001 Å
• b: 19.4054 ± 0.0016 Å
• c: 20.6838 ± 0.0017 Å
• α: 90°
• β: 104.801 ± 0.004°
• γ: 90°
• Cell volume: 4820.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0418
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No