Information card for entry 7002889

Structure parameters

• Formula: C21 H21 I2 N3 Pd
• Calculated formula: C21 H21 I2 N3 Pd
• SMILES: C1(C(c2ccccc2)=N(=c2ccc(cn12)C)CC)=[Pd](I)(I)[n]1ccccc1
• 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: 9.4796 ± 0.001 Å
• b: 10.0617 ± 0.0013 Å
• c: 12.5813 ± 0.0017 Å
• α: 80.09 ± 0.011°
• β: 69.351 ± 0.011°
• γ: 74.071 ± 0.01°
• Cell volume: 1076 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1847
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No