Information card for entry 7003923

Structure parameters

• Formula: C30 H28 F12 N12 P2 Pd
• Calculated formula: C30 H28 F12 N12 P2 Pd
• SMILES: C12N(C=CN1c1ncccn1)Cc1cccc[n]1[Pd]1=2=C2N(C=CN2c2ncccn2)Cc2cccc[n]12.[P](F)(F)(F)(F)(F)[F-].N#CC.[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Synthesis, structural characterization, and catalytic behaviour in Heck coupling of palladium(ii) complexes containing pyrimidine-functionalized N-heterocyclic carbenes
• Authors of publication: Ye, Jiansheng; Chen, Wanzhi; Wang, Daqi
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 4015 - 4022
• a: 20.944 ± 0.002 Å
• b: 12.8532 ± 0.0013 Å
• c: 14.2227 ± 0.0018 Å
• α: 90°
• β: 96.152 ± 0.002°
• γ: 90°
• Cell volume: 3806.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0884
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1809
• Weighted residual factors for all reflections included in the refinement: 0.2169
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No