Information card for entry 4516026

Structure parameters

• Formula: C24 H30 Cl2 N3 O Pd
• Calculated formula: C24 H31 Cl2 N3 O Pd
• SMILES: [Pd](=C(Nc1c(cc(cc1C)C)C)N1CCOCC1)(Cl)(Cl)C#[N]c1c(cc(cc1C)C)C
• Title of publication: One-Pot Tandem Hiyama Alkynylation/Cyclizations by Palladium(II) Acyclic Diaminocarbene (ADC) Complexes Yielding Biologically Relevant Benzofuran Scaffolds.
• Authors of publication: Singh, Chandan; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Ghosh, Prasenjit
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 1740 - 1756
• a: 8.6515 ± 0.0002 Å
• b: 13.5074 ± 0.0003 Å
• c: 21.4232 ± 0.0006 Å
• α: 90°
• β: 98.636 ± 0.003°
• γ: 90°
• Cell volume: 2475.12 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No