Information card for entry 4075844

Structure parameters

• Chemical name: N,N'-(1,1-cyclopentylidenedimethylidyne)bis(2,6-bis(1-methylethyl)- benzenamine)
• Formula: C31 H44 N2
• Calculated formula: C31 H44 N2
• SMILES: N(=C\C1(/C=N/c2c(cccc2C(C)C)C(C)C)CCCC1)/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: 14.5127 ± 0.0009 Å
• b: 27.2407 ± 0.0017 Å
• c: 14.6617 ± 0.0009 Å
• α: 90°
• β: 92.308 ± 0.001°
• γ: 90°
• Cell volume: 5791.6 ± 0.6 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.0858
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No