Information card for entry 4347109

Structure parameters

• Formula: C56 H50 F12 N6 O8 P2 Pd2
• Calculated formula: C56 H50 F12 N6 O8 P2 Pd2
• SMILES: C1(N(C(C)C)N=CN1CCN1C(N(C(C)C)N=C1)=[Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[P](c1ccccc1)(c1ccccc1)c1ccccc1)=[Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 10.6995 ± 0.0015 Å
• b: 10.7438 ± 0.0013 Å
• c: 14.055 ± 0.002 Å
• α: 70.781 ± 0.005°
• β: 84.39 ± 0.008°
• γ: 76.156 ± 0.007°
• Cell volume: 1481 ± 0.4 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: 0.0328
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No