Information card for entry 7007345

Structure parameters

• Formula: C116 H108 Ni2 O6 P4
• Calculated formula: C116 H108 Ni2 O6 P4
• SMILES: [Ni]1([P](C=C(O1)c1cc2c(OCCC)c(c1)Cc1cccc(c1OCCC)Cc1cc(cc(c1OCCC)Cc1cccc(c1OCCC)C2)C1=C[P]([Ni]([P](c2ccccc2)(c2ccccc2)c2ccccc2)(O1)c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Catalytic applications of keto-stabilised phosphorus ylides based on a macrocyclic scaffold: calixarenes with one or two pendant Ni(P,O)-subunits as ethylene oligomerisation and polymerisation catalysts.
• Authors of publication: Kuhn, Pierre; Sémeril, David; Jeunesse, Catherine; Matt, Dominique; Lutz, Pierre J.; Louis, Rémy; Neuburger, Markus
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 30
• Pages of publication: 3647 - 3659
• a: 18.498 ± 0.002 Å
• b: 28.088 ± 0.002 Å
• c: 18.725 ± 0.002 Å
• α: 90°
• β: 98.181 ± 0.003°
• γ: 90°
• Cell volume: 9630 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1394
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.2162
• Weighted residual factors for all reflections included in the refinement: 0.2572
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No