Information card for entry 4119222

Structure parameters

• Formula: C22 H34 Cl Ni P
• Calculated formula: C22 H34 Cl Ni P
• SMILES: [Ni]12(Cl)([P](C3CCCC3)(C3CCCC3)C3CCCC3)[C]3(=[CH]1C=CC=C3)C2
• Title of publication: Ni-Catalyzed Direct Carboxylation of Benzyl Halides with CO2
• Authors of publication: Thierry León; Arkaitz Correa; Ruben Martin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1221 - 1224
• a: 12.4339 ± 0.0012 Å
• b: 18.1929 ± 0.0018 Å
• c: 18.5091 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4186.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No