Information card for entry 7710745

Structure parameters

• Formula: C66 H106 Au Cl N O28 P
• Calculated formula: C66 H106 Au Cl N O28 P
• SMILES: [C@H]12[C@@H]([C@H]([C@H]3[C@@H](C[P@](C[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]6[C@@H]([C@H]([C@@H](O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]8[C@@H]([C@H]([C@@H](O3)O[C@@H]8COC)OC)OC)O[C@@H]7COC)OC)OC)O[C@@H]6COC)OC)OC)O[C@@H]5COC)OC)OC)O4)OC)OC)O1)(c1ccccc1N(C)C)[Au]Cl)O2)OC)OC.c1ccccc1
• Title of publication: A cavity-shaped <i>cis</i>-chelating P,N ligand for highly selective nickel-catalysed ethylene dimerisation.
• Authors of publication: Li, Yang; Pelzer, Katrin; Sechet, Damien; Creste, Geordie; Matt, Dominique; Braunstein, Pierre; Armspach, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2022
• a: 38.308 ± 0.002 Å
• b: 14.1787 ± 0.0008 Å
• c: 15.486 ± 0.0009 Å
• α: 90°
• β: 93.007 ± 0.002°
• γ: 90°
• Cell volume: 8399.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No