Information card for entry 4071556

Structure parameters

• Formula: C18 H20 Cl2 N4 Pd
• Calculated formula: C18 H20 Cl2 N4 Pd
• SMILES: C1(NCC[N]=1[Pd]([N]1=C(c2ccccc2)NCC1)(Cl)Cl)c1ccccc1
• Title of publication: 2-Phenylimidazole−PdCl2and 2-Phenylimidazoline−PdCl2Complexes: Single-Crystal and Powder X-ray Diffractometry,1H NMR Spectra, and Comparison of Catalytic Activities in Coupling Reactions†
• Authors of publication: Kawamura, Kenjiro; Haneda, Satoshi; Gan, Zhibin; Eda, Kazuo; Hayashi, Masahiko
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 15
• Pages of publication: 3748
• a: 7.745 ± 0.003 Å
• b: 12.647 ± 0.004 Å
• c: 11.215 ± 0.003 Å
• α: 90°
• β: 120.353 ± 0.017°
• γ: 90°
• Cell volume: 947.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0301
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No