Information card for entry 7153741

Structure parameters

• Formula: C31 H27 Cl Fe N4 Pd
• Calculated formula: C31 H27 Cl Fe N4 Pd
• SMILES: [Fe]12345678([c]9%10c%11[n]([Pd]([c]19[cH]2[cH]3[cH]4%10)(=C1N(C=CN1c1ccc(cc1)C)c1ccc(cc1)C)Cl)ccnc%11)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: N-heterocyclic carbene (NHC)-modulated Pd/Cu cocatalyzed three-component synthesis of 2,6-diarylquinolines.
• Authors of publication: Xu, Chen; Li, Hong-Mei; Yuan, Xiao-Er; Xiao, Zhi-Qiang; Wang, Zhi-Qiang; Fu, Wei-Jun; Ji, Bao-Ming; Hao, Xin-Qi; Song, Mao-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 3114 - 3122
• a: 13.9977 ± 0.0016 Å
• b: 10.9009 ± 0.0012 Å
• c: 18.025 ± 0.002 Å
• α: 90°
• β: 101.979 ± 0.001°
• γ: 90°
• Cell volume: 2690.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No