Information card for entry 1551170

Structure parameters

• Formula: C41 H54 F3 N Ni P2
• Calculated formula: C41 H54 F3 N Ni P2
• SMILES: FC(F)(F)c1ccc(cc1)[Ni]1([n]2ccc3c2cccc3)[P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1
• Title of publication: Nickel-Catalyzed Decarbonylation of N-Acylated N-Heteroarenes
• Authors of publication: Tobisu, Mamoru; Morioka, Toshifumi; Nakatani, Syun; Sakamoto, Yuki; Kodama, Takuya; Ogoshi, Sensuke; Chatani, Naoto
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 16.8932 ± 0.0006 Å
• b: 36.282 ± 0.0011 Å
• c: 13.0079 ± 0.0005 Å
• α: 90°
• β: 103.787 ± 0.004°
• γ: 90°
• Cell volume: 7743.1 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1149
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No