Information card for entry 4347110

Structure parameters

• Formula: C57 H54 F12 N6 O9 P2 Pd2
• Calculated formula: C57 H54 F12 N6 O9 P2 Pd2
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)=C1N(N=CN1CCCN1C=NN(C1=[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)C(C)C)C(C)C.O
• Title of publication: Accessing a Biologically Relevant Benzofuran Skeleton by a One-Pot Tandem Heck Alkynylation/Cyclization Reaction Using Well-Defined Palladium N-Heterocyclic Carbene Complexes.
• Authors of publication: Kumar, Anuj; Gangwar, Manoj Kumar; Prakasham, A. P.; Mhatre, Darshan; Kalita, Alok Ch; Ghosh, Prasenjit
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 2882 - 2893
• a: 12.34 ± 0.003 Å
• b: 12.563 ± 0.003 Å
• c: 20.985 ± 0.005 Å
• α: 85.743 ± 0.005°
• β: 88.822 ± 0.007°
• γ: 83.674 ± 0.006°
• Cell volume: 3224.3 ± 1.3 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: 0.0553
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No