Information card for entry 7011286

Structure parameters

• Formula: C40 H66 Cl F3 N2 Ni P2
• Calculated formula: C40 H66 Cl F3 N2 Ni P2
• Title of publication: Aromatic C‒F activation at Ni in the presence of a carbon‒chlorine bond: the nickel mediated synthesis of new pyrimidines
• Authors of publication: Marianna I. Sladek; Thomas Braun; Beate Neumann; Hans-Georg Stammler
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 3
• Pages of publication: 297 - 299
• a: 13.832 ± 0.001 Å
• b: 20.211 ± 0.0015 Å
• c: 14.551 ± 0.001 Å
• α: 90 ± 0.006°
• β: 90.459 ± 0.006°
• γ: 90 ± 0.006°
• Cell volume: 4067.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No