Information card for entry 4125108

Structure parameters

• Chemical name: ImineCAACPdBiphenyl
• Formula: C78 H68 Au B F20 N2
• Calculated formula: C78 H68 Au B F20 N2
• SMILES: [Au]12(c3ccccc3c3c2cccc3)[N](=C(C2(C=1N(C(C)(C2)C)c1c(C(C)C)cccc1C(C)C)C)C(C)(C)C)c1c(C(C)C)cccc1C(C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1
• Title of publication: Synthesis of Hemilabile Cyclic (Alkyl)(amino)carbenes (CAACs) and Applications in Organometallic Chemistry.
• Authors of publication: Chu, Jiaxiang; Munz, Dominik; Jazzar, Rodolphe; Melaimi, Mohand; Bertrand, Guy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7884 - 7887
• a: 13.7142 ± 0.0005 Å
• b: 15.7707 ± 0.0007 Å
• c: 15.8385 ± 0.0007 Å
• α: 88.698 ± 0.002°
• β: 87.417 ± 0.002°
• γ: 82.569 ± 0.002°
• Cell volume: 3392.9 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No