Information card for entry 7002888

Structure parameters

• Formula: C21 H21 I2 N3 Pd
• Calculated formula: C21 H21 I2 N3 Pd
• SMILES: [Pd](I)(I)([n]1ccccc1)=C1n2c(=N(=C1c1ccccc1)CC)cc(cc2)C
• Title of publication: Palladium complexes of abnormal N-heterocyclic carbenes as precatalysts for the much preferred Cu-free and amine-free Sonogashira coupling in air in a mixed-aqueous medium
• Authors of publication: John, Alex; Shaikh, Mobin M.; Ghosh, Prasenjit
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 47
• Pages of publication: 10581 - 10591
• a: 13.2678 ± 0.0014 Å
• b: 9.3838 ± 0.0011 Å
• c: 17.6375 ± 0.0019 Å
• α: 90°
• β: 96.558 ± 0.009°
• γ: 90°
• Cell volume: 2181.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No