Information card for entry 7112859

Structure parameters

• Formula: C128 H100 Fe4 N8 O4 P4 Pd4
• Calculated formula: C128 H100 Fe4 N8 O4 P4 Pd4
• SMILES: [c]123[cH]4[cH]5[cH]6[c]1([Pd]1([n]7c2cc(=O)n(c7)[Pd]2([c]78[c]9([cH]%10[cH]%11[cH]7[Fe]7%12%13%1489%10%11[cH]8[cH]%14[cH]%13[cH]%12[cH]78)c7cc(=O)n(c[n]27)[Pd]2([c]78[c]9([cH]%10[cH]%11[cH]7[Fe]7%12%13%1489%10%11[cH]8[cH]%14[cH]%13[cH]%12[cH]78)c7cc(=O)n(c[n]27)[Pd]2([c]78[c]9([cH]%10[cH]%11[cH]7[Fe]7%12%13%1489%10%11[cH]8[cH]%14[cH]%13[cH]%12[cH]78)c7cc(=O)n1c[n]27)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[Fe]12783456[cH]3[cH]8[cH]7[cH]2[cH]13
• Title of publication: Design and synthesis of tetranuclear cluster monophosphine-cyclopalladated ferrocenylpyrimidinone complexes from the palladium-catalyzed hydroxylation of chloropyrimidine.
• Authors of publication: Xu, Chen; Zhang, Ya-Peng; Wang, Zhi-Qiang; Fu, Wei-Jun; Hao, Xin-Qi; Xu, Yan; Ji, Bao-Ming
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 6852 - 6854
• a: 17.7245 ± 0.0009 Å
• b: 17.7245 ± 0.0009 Å
• c: 22.88 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7187.9 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No