Information card for entry 4127135

Structure parameters

• Formula: C35 H49 Ni O2 P
• Calculated formula: C35 H49 Ni O2 P
• SMILES: [Ni]123(C(CC(=O)O3)[CH]1=[CH]2c1ccccc1)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.c1ccccc1
• Title of publication: Ni-Catalyzed Site-Selective Dicarboxylation of 1,3-Dienes with CO2.
• Authors of publication: Martin, Ruben; Tortajada Navarro, Andreu; Ninokata, Ryo
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 11.7813 ± 0.0014 Å
• b: 13.5251 ± 0.0017 Å
• c: 19.854 ± 0.003 Å
• α: 89.326 ± 0.003°
• β: 89.533 ± 0.003°
• γ: 79.092 ± 0.003°
• Cell volume: 3106.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1515
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No