Information card for entry 4347104

Structure parameters

• Formula: C22 H30 Br4 N8 Pd2
• Calculated formula: C22 H30 Br4 N8 Pd2
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N(C=NN1C(C)C)CCN1C(=[Pd](Br)(Br)[n]2ccccc2)N(N=C1)C(C)C
• 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: 10.665 ± 0.002 Å
• b: 12.9981 ± 0.0019 Å
• c: 13.882 ± 0.003 Å
• α: 66.155 ± 0.014°
• β: 76.939 ± 0.019°
• γ: 67.296 ± 0.016°
• Cell volume: 1618.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No