Information card for entry 7705605

Structure parameters

• Formula: C56 H49 Cl6 F12 N3 O P4 Pd
• Calculated formula: C55 H47 Cl4 F12 N3 P4 Pd
• SMILES: [Pd]1(c2n3c([n+](c2)C)c(cc2c3[n]1ccc2)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].ClCCl.ClCCl
• 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: 13.1613 ± 0.0012 Å
• b: 14.5225 ± 0.0012 Å
• c: 31.355 ± 0.003 Å
• α: 90°
• β: 97.944 ± 0.002°
• γ: 90°
• Cell volume: 5935.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 8
• 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: 0.0831
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No