Information card for entry 4514194

Structure parameters

• Formula: C43 H43 Cl Ni P2
• Calculated formula: C36 H35 Cl Ni P2
• Title of publication: Deciphering the Mechanism of the Nickel-Catalyzed Hydroalkoxylation Reaction: A Combined Experimental and Computational Study
• Authors of publication: Mifleur, Alexis; Mérel, Delphine S.; Mortreux, André; Suisse, Isabelle; Capet, Frédéric; Trivelli, Xavier; Sauthier, Mathieu; Macgregor, Stuart A.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6915
• a: 12.3832 ± 0.0005 Å
• b: 17.1052 ± 0.0006 Å
• c: 17.3844 ± 0.0007 Å
• α: 90°
• β: 106.111 ± 0.002°
• γ: 90°
• Cell volume: 3537.7 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No