Information card for entry 4347107

Structure parameters

• Formula: C51 H55 Br4 N7 P2 Pd2
• Calculated formula: C51 H55 Br4 N7 P2 Pd2
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Br)(Br)=C1N(N=CN1CCCN1C(=[Pd]([P](c2ccccc2)(c2ccccc2)c2ccccc2)(Br)Br)N(N=C1)C(C)C)C(C)C.N#CC
• 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: 10.071 ± 0.002 Å
• b: 14.881 ± 0.003 Å
• c: 18.59 ± 0.004 Å
• α: 90°
• β: 105.257 ± 0.01°
• γ: 90°
• Cell volume: 2687.8 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No