Information card for entry 4068798

Structure parameters

• Formula: C44 H29 B F24 Ni
• Calculated formula: C44 H29 B F24 Ni
• SMILES: [Ni]1234567([CH2]=[CH]1C2)[cH]1[c]7([cH]6[c]5([cH]4[c]31C)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: 13.3171 ± 0.0003 Å
• b: 15.2363 ± 0.0003 Å
• c: 22.3966 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4544.34 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No