Information card for entry 7035872

Structure parameters

• Formula: C35 H32 Br2 Cl2 N O8 P Pd
• Calculated formula: C35 H32 Br2 Cl2 N O8 P Pd
• SMILES: [Pd]12(Br)[n]3c(ccc4c3c(ccc4)[P+](c3ccccc3)(c3ccccc3)[C@]2(C(=C([C@]1(C(=O)OC)Br)C(=O)OC)C(=O)OC)C(=O)OC)C.C(Cl)Cl.[Pd]12(Br)[n]3c(ccc4c3c(ccc4)[P+](c3ccccc3)(c3ccccc3)[C@@]2(C(=C([C@@]1(C(=O)OC)Br)C(=O)OC)C(=O)OC)C(=O)OC)C.C(Cl)Cl
• Title of publication: The addition of bromine and iodine to palladacyclopentadienyl complexes bearing bidentate heteroditopic P-N spectator ligands derived from differently substituted quinolinic frames. The unexpected evolution of the reaction.
• Authors of publication: Canovese, Luciano; Visentin, Fabiano; Scattolin, Thomas; Santo, Claudio; Bertolasi, Valerio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 33
• Pages of publication: 15049 - 15058
• a: 11.7017 ± 0.0001 Å
• b: 26.5544 ± 0.0003 Å
• c: 12.1475 ± 0.0001 Å
• α: 90°
• β: 100.566 ± 0.0004°
• γ: 90°
• Cell volume: 3710.61 ± 0.06 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 8
• 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: 0.0649
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No