Information card for entry 4088982

Structure parameters

• Formula: C84 H92 Fe2 N4 O11 P2 Pd2 S2
• Calculated formula: C80 H82 Fe2 N4 O10 P2 Pd2 S2
• SMILES: [P]1([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)CNC(=O)c2c(S(=O)(=O)O[Pd]3([P]([c]45[cH]6[cH]7[cH]8[cH]4[Fe]49%10%115678[c]5([cH]%11[cH]%10[cH]9[cH]45)CNC(=O)c4c(S(=O)(=O)O[Pd]51[N](Cc1c5cccc1)(C)C)cccc4)(c1ccccc1)c1ccccc1)[N](Cc1c3cccc1)(C)C)cccc2)(c1ccccc1)c1ccccc1.CO.CO
• Title of publication: Synthesis of a Polar Phosphinoferrocene Amidosulfonate Ligand and Its Application in Pd-Catalyzed Cross-Coupling Reactions of Aromatic Boronic Acids and Acyl Chlorides in an Aqueous Medium
• Authors of publication: Škoch, Karel; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 19
• Pages of publication: 3378
• a: 11.5169 ± 0.0002 Å
• b: 13.5786 ± 0.0002 Å
• c: 25.1951 ± 0.0004 Å
• α: 90°
• β: 97.0534 ± 0.0006°
• γ: 90°
• Cell volume: 3910.28 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.027
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No