Information card for entry 4084986

Structure parameters

• Formula: C66 H62 B2 Cl8 F8 N2 Ni P4 S2
• Calculated formula: C66 H62 B2 Cl8 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)c1ccc(SC)cc1)c1ccc(SC)cc1.C(Cl)Cl.C(Cl)Cl.[B](F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• 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: 11.767 ± 0.0005 Å
• b: 11.8728 ± 0.0005 Å
• c: 12.9035 ± 0.0009 Å
• α: 81.235 ± 0.001°
• β: 85.843 ± 0.001°
• γ: 83.699 ± 0.001°
• Cell volume: 1768.04 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No