Information card for entry 7705604

Structure parameters

• Formula: C53 H43 I2 N3 P2 Pd
• Calculated formula: C53 H43 I2 N3 P2 Pd
• SMILES: I[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1[n+]2c3c(cc(c4ccccc4)c2n(c1)C)cccn3.[I-]
• Title of publication: Palladium complexes with an annellated mesoionic carbene (MIC) ligand: catalytic sequential Sonogashira coupling/cyclization reaction for one-pot synthesis of benzofuran, indole, isocoumarin and isoquinolone derivatives.
• Authors of publication: Tyagi, Akshi; Reshi, Noor U Din; Daw, Prosenjit; Bera, Jitendra K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 43
• Pages of publication: 15238 - 15248
• a: 17.0016 ± 0.0014 Å
• b: 17.0493 ± 0.0014 Å
• c: 16.9889 ± 0.0014 Å
• α: 90°
• β: 102.567 ± 0.001°
• γ: 90°
• Cell volume: 4806.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No