Information card for entry 4347106

Structure parameters

• Formula: C48 H50 Br4 N6 P2 Pd2
• Calculated formula: C48 H50 Br4 N6 P2 Pd2
• SMILES: Br[Pd](=C1N(C(C)C)N=CN1CCN1C(N(C(C)C)N=C1)=[Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Br)Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Br
• 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: 17.937 ± 0.002 Å
• b: 25.291 ± 0.003 Å
• c: 13.2153 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5995.1 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0501
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No