Information card for entry 4514738

Structure parameters

• Formula: C27 H36 Cl F Ni P2
• Calculated formula: C27 H36 Cl F Ni P2
• SMILES: [Ni](Cl)([P](c1ccccc1)(CC)CC)([P](c1ccccc1)(CC)CC)c1c(cc(F)cc1)C
• Title of publication: Nickel-Catalyzed Stille Cross Coupling of C-O Electrophiles.
• Authors of publication: Russell, John E. A.; Entz, Emily D.; Joyce, Ian M.; Neufeldt, Sharon R.
• Journal of publication: ACS catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3304 - 3310
• a: 11.8371 ± 0.0009 Å
• b: 14.1571 ± 0.001 Å
• c: 16.2044 ± 0.0012 Å
• α: 90°
• β: 99.776 ± 0.003°
• γ: 90°
• Cell volume: 2676.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.046
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No