Information card for entry 4087553

Structure parameters

• Formula: C21 H33 Br F3 N Ni O5 P2 S
• Calculated formula: C21 H33 Br F3 N Ni O5 P2 S
• SMILES: Brc1cc2c3[Ni]([P](O2)(C(C)C)C(C)C)([P](Oc3c1)(C(C)C)C(C)C)[N]#CC.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: POCOP-Type Pincer Complexes of Nickel: Synthesis, Characterization, and Ligand Exchange Reactivities of New Cationic Acetonitrile Adducts
• Authors of publication: Lapointe, Sébastien; Vabre, Boris; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 14
• Pages of publication: 3520
• a: 12.5191 ± 0.0005 Å
• b: 15.3796 ± 0.0007 Å
• c: 30.011 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5778.3 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No