Information card for entry 7054956

Structure parameters

• Formula: C45 H56 B N Ni O2 P2
• Calculated formula: C45 H56 B N Ni O2 P2
• SMILES: [Ni]12([P](OCc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of unsymmetrical 5,6-POCOP′-type pincer complexes of nickel(ii): impact of nickelacycle size on structures and spectroscopic properties
• Authors of publication: Salah, Abderrahmen; Corpet, Martin; ul-Hassan Khan, Najm; Zargarian, Davit; Spasyuk, Denis M.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 8
• Pages of publication: 6649
• a: 19.7665 ± 0.0004 Å
• b: 17.7155 ± 0.0004 Å
• c: 23.8071 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8336.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No