Information card for entry 4071026

Structure parameters

• Formula: C69 H84 Br4 Cl6 N2 Ni2 O8 P4
• Calculated formula: C69 H84 Br4 Cl6 N2 Ni2 O8 P4
• SMILES: Br[Ni]1(Br)[P](c2cc(ccc2OC)C)(c2cc(ccc2OC)C)N(C)[P]1(c1cc(ccc1OC)C)c1cc(ccc1OC)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis, Structures, Dynamics, and Ethylene Polymerization Activity of Nickel Complexes Containing anortho-Methoxy-aryl Diphosphine Ligand
• Authors of publication: Lavanant, Laurent; Rodrigues, Anne-Sophie; Kirillov, Evgueni; Carpentier, Jean-François; Jordan, Richard F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 2107
• a: 20.072 ± 0.005 Å
• b: 18.123 ± 0.004 Å
• c: 21.659 ± 0.005 Å
• α: 90°
• β: 90.563 ± 0.004°
• γ: 90°
• Cell volume: 7878 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0485
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No