Information card for entry 7153938

Structure parameters

• Formula: C26 H36 Cl N2 Ni P
• Calculated formula: C26 H36 Cl N2 Ni P
• SMILES: [Ni]12([P](C3CCCCC3)(c3ccccc3N1c1ccccc1[N]2(C)C)C1CCCCC1)Cl
• Title of publication: P,N,N-Pincer nickel-catalyzed cross-coupling of aryl fluorides and chlorides.
• Authors of publication: Wu, Dan; Wang, Zhong-Xia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 33
• Pages of publication: 6414 - 6424
• a: 19.6835 ± 0.0002 Å
• b: 8.2719 ± 0.0001 Å
• c: 31.373 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5108.15 ± 0.09 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No