Information card for entry 4516025

Structure parameters

• Formula: C24 H31 Cl2 N3 Pd
• Calculated formula: C24 H31 Cl2 N3 Pd
• SMILES: [Pd](=C(Nc1c(cc(cc1C)C)C)N1CCCC1)(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: 14.7426 ± 0.0006 Å
• b: 8.5735 ± 0.0003 Å
• c: 19.6079 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2478.35 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No