Information card for entry 7025841

Structure parameters

• Formula: C37 H51 Cl N2 Ni
• Calculated formula: C37 H51 Cl N2 Ni
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)Cl
• 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: 11.9474 ± 0.0008 Å
• b: 31.263 ± 0.003 Å
• c: 10.6055 ± 0.0005 Å
• α: 90°
• β: 93.51 ± 0.004°
• γ: 90°
• Cell volume: 3953.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No