Information card for entry 4028566

Structure parameters

• Formula: C26 H21 Fe N
• Calculated formula: C26 H21 Fe N
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]5([cH]6[cH]7[cH]81)c1nc2c(cc1)cc(cc2)c1ccccc1C
• 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: 29.415 ± 0.004 Å
• b: 6.2737 ± 0.0008 Å
• c: 10.6309 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1961.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No