Information card for entry 4075850

Structure parameters

• Chemical name: {N,N'-(1,1-cyclopentylidenedimethylidyne)bis(2,6-bis(1-methylethyl) benzenamine)}-dibromo-nickel(II)
• Formula: C31 H44 Br2 N2 Ni
• Calculated formula: C31 H44 Br2 N2 Ni
• SMILES: [Ni]1(Br)(Br)[N](=CC2(C=[N]1c1c(cccc1C(C)C)C(C)C)CCCC2)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and Reactivity of Palladium and Nickel β-Diimine Complexes: Application as Catalysts for Heck, Suzuki, and Hiyama Coupling Reactions†
• Authors of publication: Domin, Doris; Benito-Garagorri, David; Mereiter, Kurt; Fröhlich, Johannes; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 16
• Pages of publication: 3957
• a: 15.1188 ± 0.0007 Å
• b: 13.3814 ± 0.0006 Å
• c: 17.6356 ± 0.0008 Å
• α: 90°
• β: 115.189 ± 0.001°
• γ: 90°
• Cell volume: 3228.6 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No