Information card for entry 7127123

Structure parameters

• Formula: C22 H16 N2 Ni
• Calculated formula: C22 H16 N2 Ni
• SMILES: [Ni]12(c3c(c4[n]1cccc4)cccc3c1c2cccc1)[n]1ccccc1
• Title of publication: Synthetic access to a phosphorescent non-palindromic pincer complex of palladium by a double oxidative addition - comproportionation sequence.
• Authors of publication: Feuerstein, Wolfram; Breher, Frank
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 83
• Pages of publication: 12589 - 12592
• a: 9.282 ± 0.005 Å
• b: 12.71 ± 0.007 Å
• c: 14.038 ± 0.007 Å
• α: 90°
• β: 90.89 ± 0.04°
• γ: 90°
• Cell volume: 1655.9 ± 1.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 4
• 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: 0.0719
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No