Information card for entry 7153742

Structure parameters

• Formula: C41 H47 Cl Fe N4 Pd
• Calculated formula: C41 H47 Cl Fe N4 Pd
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[c]27[Pd](Cl)([n]3c([c]62[cH]51)cncc3)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 16.077 ± 0.002 Å
• b: 12.6076 ± 0.0017 Å
• c: 37.742 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7650 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No