Information card for entry 7705002

Structure parameters

• Formula: C40 H28 Cl3 F3 Fe P2 Pd
• Calculated formula: C40 H28 Cl3 F3 Fe P2 Pd
• SMILES: Cl[Pd]1([P](c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([cH]7[cH]8[cH]9[cH]%102)[P]1(c1ccccc1)c1ccccc1)c1c(F)c(Cl)c(F)c(Cl)c1F
• Title of publication: Experimental study of speciation and mechanistic implications when using chelating ligands in aryl-alkynyl Stille coupling.
• Authors of publication: Gallego, Ana M.; Peñas-Defrutos, Marconi N; Marcos-Ayuso, Guillermo; Martin-Alvarez, Jose M; Martínez-Ilarduya, Jesús M; Espinet, Pablo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 32
• Pages of publication: 11336 - 11345
• a: 13.2042 ± 0.0004 Å
• b: 19.5582 ± 0.0005 Å
• c: 14.3252 ± 0.0004 Å
• α: 90°
• β: 102.932 ± 0.003°
• γ: 90°
• Cell volume: 3605.66 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No