Information card for entry 1517778

Structure parameters

• Formula: C38 H33 Cl3 F3 Fe N4 O3 P Pd S
• Calculated formula: C38 H33 Cl3 F3 Fe N4 O3 P Pd S
• SMILES: [c]123[Pd]([n]4c([c]51[cH]1[cH]6[cH]2[Fe]27893516[cH]1[cH]9[cH]8[cH]7[cH]21)cc(Cl)nc4)([n]1ccn(c1)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Cationic cyclopalladated ferrocenylpyrimidine complex as an efficient catalyst for the synthesis of substituted biarylmethanol by the Suzuki reaction in water
• Authors of publication: Hong-Mei Li; Chen Xu; Xin-Qi Hao; Zhen Li; Zhi-Qiang Wang; Wei-Jun Fu; Mao-Ping Song
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 404
• Pages of publication: 236 - 240
• a: 21.122 ± 0.002 Å
• b: 18.0874 ± 0.0017 Å
• c: 21.51 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8217.7 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 10
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1475
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.834
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No