Information card for entry 4028565

Structure parameters

• Formula: C27 H21 Fe N O2
• Calculated formula: C27 H21 Fe N O2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([cH]7[cH]6[cH]51)c1nc2c(cc1)cc(cc2)c1cc(ccc1)C(=O)OC
• Title of publication: One-Pot Synthesis of Ferrocenyl Ketones Containing Biaryls and 6-Aryl-2-ferrocenylquinolines via Ir/Pd-Cocatalyzed α-Alkylation/Suzuki Reaction
• Authors of publication: Chen Xu; Xin-Qi Hao; Zhi-Qiang Xiao; Zhi-Qiang Wang; Xiao-Er Yuan; Wei-Jun Fu; Bao-Ming Ji; Mao-Ping Song
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8730 - 8738
• a: 6.118 ± 0.0003 Å
• b: 11.4661 ± 0.0004 Å
• c: 29.4764 ± 0.001 Å
• α: 90°
• β: 91.952 ± 0.003°
• γ: 90°
• Cell volume: 2066.56 ± 0.14 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 5
• 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: 0.0633
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No