Information card for entry 1551171

Structure parameters

• Formula: C41 H61 N Ni O P2
• Calculated formula: C41 H61 N Ni O P2
• SMILES: [Ni]1([P](C2CCCCC2)(C2CCCCC2)CC[P]1(C1CCCCC1)C1CCCCC1)(n1ccc2ccccc12)c1ccc(OC)cc1
• 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: 13.2163 ± 0.0003 Å
• b: 19.2858 ± 0.0003 Å
• c: 17.1259 ± 0.0003 Å
• α: 90°
• β: 111.81 ± 0.002°
• γ: 90°
• Cell volume: 4052.71 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.1161
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.28
• Weighted residual factors for all reflections included in the refinement: 0.2828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No