Information card for entry 1564898

Structure parameters

• Formula: C40 H32 F3 Fe N Ni O3 P2 S
• Calculated formula: C40 H32 F3 Fe N Ni O3 P2 S
• Title of publication: Inhibition of (dppf)nickel-catalysed Suzuki-Miyaura cross-coupling reactions by α-halo-N-heterocycles
• Authors of publication: Cooper, Alasdair K.; Greaves, Megan E.; Donohoe, William; Burton, Paul Matthew; Ronson, Thomas Oliver; Kennedy, Alan; Nelson, David James
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 12.7001 ± 0.0002 Å
• b: 12.7903 ± 0.0002 Å
• c: 14.1264 ± 0.0002 Å
• α: 93.421 ± 0.001°
• β: 114.03 ± 0.001°
• γ: 116.413 ± 0.002°
• Cell volume: 1793.83 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No