Information card for entry 7025840

Structure parameters

• Formula: C39 H54 F6 N3 Ni P
• Calculated formula: C39 H54 F6 N3 Ni P
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1234([N]#CC)[c]5([c]1([c]2(C)[c]4([c]35C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Half-sandwich NHC-nickel(II) complexes as pre-catalysts for the fast Suzuki coupling of aryl halides: a comparative study.
• Authors of publication: Ritleng, Vincent; Oertel, Anna Magdalena; Chetcuti, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 35
• Pages of publication: 8153 - 8160
• a: 13.7019 ± 0.0005 Å
• b: 18.0171 ± 0.0007 Å
• c: 16.543 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4083.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1337
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No