Information card for entry 4326558

Structure parameters

• Formula: C33 H43 Br5 N6 Ni3 O4
• Calculated formula: C33 H43 Br5 N6 Ni3 O4
• SMILES: [Br]1[Ni]234([Br][Ni]567([Br][Ni]81([Br]25)([OH]36)[NH2]c1c(cccc1)C1OCC([N]8=1)(C)C)[NH2]c1c(cccc1)C1OCC([N]7=1)(C)C)[NH2]c1c(cccc1)C1OCC([N]4=1)(C)C.[Br-]
• Title of publication: Unusual Cationic Trinuclear Nickel Clusters Incorporating Oxazolines or N,N,N',N'-Tetramethylethylene-1,2-diamine: Applications in Olefin Polymerization
• Authors of publication: Sanja Resanović; R. Stephen Wylie; J. Wilson Quail; Daniel A. Foucher; Robert A. Gossage
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 9930 - 9932
• a: 11.648 ± 0.002 Å
• b: 11.78 ± 0.002 Å
• c: 17.747 ± 0.004 Å
• α: 73.57 ± 0.03°
• β: 71.43 ± 0.03°
• γ: 64.57 ± 0.03°
• Cell volume: 2054.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1283
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No