Information card for entry 7704494

Structure parameters

• Formula: C49 H45 N5 Ni P2
• Calculated formula: C49 H45 N5 Ni P2
• SMILES: [Ni]123[N](=P(c4ccccc4)(c4ccccc4)C=C3Nc3c(cccc3C)C)c3c(N2c2c([N]1=P(c1ccccc1)(c1ccccc1)C)cccc2)cccc3.N#CC
• Title of publication: Reversible nickel-metallacycle formation with a phosphinimine-based pincer ligand.
• Authors of publication: Xing, Xiujing; Zhang, Shaoguang; Thierer, Laura M.; Gau, Michael R.; Carroll, Patrick J.; Tomson, Neil C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 23
• Pages of publication: 7796 - 7806
• a: 8.8277 ± 0.0006 Å
• b: 26.5464 ± 0.0018 Å
• c: 17.2437 ± 0.0011 Å
• α: 90°
• β: 94.715 ± 0.003°
• γ: 90°
• Cell volume: 4027.3 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0926
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.246
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No