Information card for entry 4084985

Structure parameters

• Formula: C56 H58 B2 F8 N2 Ni P4 S2
• Calculated formula: C56 H58 B2 F8 N2 Ni P4 S2
• SMILES: [B](F)(F)(F)[F-].c1(ccccc1)[P]1(c2ccccc2)N([P](c2ccccc2)(c2ccccc2)[Ni]21[P](c1ccccc1)(c1ccccc1)N([P]2(c1ccccc1)c1ccccc1)CCCSC)CCCSC.[B](F)(F)(F)[F-]
• Title of publication: Facile and Room-Temperature Activation of Csp3‒Cl Bonds by Cheap and Air-Stable Nickel(II) Complexes of (N-Thioether) DPPA-Type Ligands
• Authors of publication: Ghisolfi, Alessio; Condello, Francesca; Fliedel, Christophe; Rosa, Vitor; Braunstein, Pierre
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2255
• a: 17.537 ± 0.0006 Å
• b: 16.7133 ± 0.0005 Å
• c: 19.1594 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5615.6 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No