Information card for entry 4032690

Structure parameters

• Formula: C11 H12 Cl F6 N6 Ni P
• Calculated formula: C11 H12 Cl F6 N6 Ni P
• SMILES: [Ni]12(Cl)[n]3n(CN4C=2N(C=C4)Cn2[n]1ccc2)ccc3.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis and catalytic activity of nickel(II) complexes containing NCN pincer ligands
• Authors of publication: Ashwin G. Nair; Roy T. McBurney; Mark R.D. Gatus; D.Barney Walker; Mohan Bhadbhade; Barbara A. Messerle
• Journal of publication: Journal of Organometallic Chemistry
• Year of publication: 2017
• Journal volume: 845
• Pages of publication: 63 - 70
• a: 7.977 ± 0.0016 Å
• b: 8.717 ± 0.0017 Å
• c: 12.2 ± 0.002 Å
• α: 91.69 ± 0.03°
• β: 104.13 ± 0.03°
• γ: 104.66 ± 0.03°
• Cell volume: 792.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No