Information card for entry 4347111

Structure parameters

• Formula: C12 H18 Br2 N4 Pd
• Calculated formula: C12 H18 Br2 N4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(C=NN1C(C)C)CC)[n]1ccccc1
• 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: 9.223 ± 0.005 Å
• b: 12.844 ± 0.006 Å
• c: 13.91 ± 0.007 Å
• α: 90.184 ± 0.012°
• β: 93.046 ± 0.014°
• γ: 91.594 ± 0.009°
• Cell volume: 1644.8 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0557
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No