Information card for entry 7011285

Structure parameters

• Formula: C16 H30 Cl F3 N2 Ni P2
• Calculated formula: C16 H30 Cl F3 N2 Ni P2
• SMILES: [Ni](Cl)([P](CC)(CC)CC)([P](CC)(CC)CC)c1c(F)nc(F)nc1F
• 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: 11.87 ± 0.0001 Å
• b: 13.369 ± 0.0001 Å
• c: 14.144 ± 0.0002 Å
• α: 97.915 ± 0.0005°
• β: 96.731 ± 0.0005°
• γ: 90.495 ± 0.0004°
• Cell volume: 2207.11 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No