Information card for entry 7119530

Structure parameters

• Formula: C44 H40 F6 N6 O2 Pd2
• Calculated formula: C44 H40 F6 N6 O2 Pd2
• SMILES: c12[Pd]3([N](c4c(c2cc(cc1)C)cccc4)=C(O[Pd]1(c2ccc(cc2c2c([N]1=C(O3)C(F)(F)F)cccc2)C)[n]1ccc(N(C)C)cc1)C(F)(F)F)[n]1ccc(N(C)C)cc1
• Title of publication: Palladium-catalyzed interannular meta-C-H arylation.
• Authors of publication: Ling, Peng-Xiang; Chen, Kai; Shi, Bing-Feng
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 13
• Pages of publication: 2166 - 2169
• a: 14.6512 ± 0.0011 Å
• b: 20.1004 ± 0.0015 Å
• c: 17.7586 ± 0.0013 Å
• α: 90°
• β: 92.884 ± 0.007°
• γ: 90°
• Cell volume: 5223.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1159
• Residual factor for significantly intense reflections: 0.0954
• Weighted residual factors for significantly intense reflections: 0.2537
• Weighted residual factors for all reflections included in the refinement: 0.2782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No