Information card for entry 7244344

Structure parameters

• Formula: C41 H45 Cl2 F12 N2 Ni O2 P5
• Calculated formula: C41 H45 Cl2 F12 N2 Ni O2 P5
• SMILES: [Ni]12([P](c3ccccc3)(c3ccccc3)CO[P]2(OC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#[N]C(C)C)C#[N]C(C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: Four- and five-coordinate nickel(ii) complexes bearing new diphosphine–phosphonite and triphosphine–phosphite ligands: catalysts for N-alkylation of amines
• Authors of publication: Panigrahi, Dipankar; Mondal, Munmun; Gupta, Rohit; Mani, Ganesan
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4510 - 4520
• a: 10.6099 ± 0.001 Å
• b: 22.192 ± 0.002 Å
• c: 20.122 ± 0.002 Å
• α: 90°
• β: 91.369 ± 0.003°
• γ: 90°
• Cell volume: 4736.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No