Information card for entry 1543782

Structure parameters

• Formula: C20 H40 Cl N5 Ni O2 P2
• Calculated formula: C20 H40 Cl N5 Ni O2 P2
• SMILES: [Ni]12(Cl)[P](NC3N2C(N=C(N=3)C)=N[P]1(C(C)C)C(C)C)(C(C)C)C(C)C.O1CCOCC1
• Title of publication: Air-Stable Triazine-Based Ni(II) PNP Pincer Complexes As Catalysts for the Suzuki-Miyaura Cross-Coupling.
• Authors of publication: Mastalir, Matthias; Stöger, Berthold; Pittenauer, Ernst; Allmaier, Günter; Kirchner, Karl
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 3186 - 3189
• a: 17.951 ± 0.004 Å
• b: 14.649 ± 0.004 Å
• c: 22.079 ± 0.005 Å
• α: 90°
• β: 113.927 ± 0.002°
• γ: 90°
• Cell volume: 5307 ± 2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0775
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for significantly intense reflections: 2
• Goodness-of-fit parameter for all reflections included in the refinement: 1.81
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No