Information card for entry 1565730

Structure parameters

• Formula: C21 H20 F I2 N3 Pd
• Calculated formula: C21 H20 F I2 N3 Pd
• SMILES: [Pd](I)(I)([n]1ccccc1)c1n2c([n+](c1c1ccc(F)cc1)CC)cc(C)cc2
• Title of publication: A comparison between (a/n-NHC)PdX2(pyridine) and (a/n-NHC)2PdX2 (X = I, Cl) type complexes of abnormal fused-bicyclic imidazo[1,2-a]pyridine based N-heterocyclic carbene (a-NHC) and of normal imidazole based N-heterocyclic carbene (n-NHC) ligands in the Suzuki-Miyaura coupling reactions
• Authors of publication: Modak, Sudipta; Borah, Suchibrata; Prakasham, A.P.; Shaikh, Mobin M.; Butcher, Raymond J.; Gangwar, Manoj; Ghosh, Prasenjit
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2019
• Journal volume: 498
• Pages of publication: 119090
• a: 10.8346 ± 0.0003 Å
• b: 9.3139 ± 0.0002 Å
• c: 22.1383 ± 0.0007 Å
• α: 90°
• β: 93.977 ± 0.002°
• γ: 90°
• Cell volume: 2228.65 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0616
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 0.827
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No