Information card for entry 4085680

Structure parameters

• Formula: C49 H100 Cl3 N2 Na3 O17 Pd S13
• Calculated formula: C49 H100 Cl3 N2 Na3 O17 Pd S13
• SMILES: C1(N(C=CN1c1c(cc(cc1C(C)C)S(=O)(=O)[O-])C(C)C)c1c(cc(cc1C(C)C)S(=O)(=O)[O-])C(C)C)=[Pd](Cl)(Cl)Cl.[Na+].O=S(C)C.S(C)(C)=O.[Na+].O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C.O=S(C)C.CS(C)=O.[Na+].O=S(C)C.S(=O)(C)C
• Title of publication: Water-Soluble Palladium(II) Complexes with Sulfonated N-Heterocyclic Carbenes in Suzuki Cross-Coupling and Hydrodehalogenation Reactions
• Authors of publication: Garrido, Roberto; Hernández-Montes, Paulo S.; Gordillo, Álvaro; Gómez-Sal, Pilar; López-Mardomingo, Carmen; de Jesús, Ernesto
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 10
• Pages of publication: 1855
• a: 13.207 ± 0.003 Å
• b: 17.168 ± 0.002 Å
• c: 19.774 ± 0.002 Å
• α: 105.246 ± 0.01°
• β: 98.497 ± 0.01°
• γ: 108.882 ± 0.01°
• Cell volume: 3957.5 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1209
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.164
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No