Information card for entry 7060914

Structure parameters

• Formula: C38 H39 Br2 N3 Pd
• Calculated formula: C38 H39 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N(c2cc(C)c(C)cc2N1C(c1ccccc1)c1ccccc1)Cc1c(C)c(C)cc(C)c1C
• Title of publication: Synthesis, structures, DFT calculations, and catalytic application in the direct arylation of five-membered heteroarenes with aryl bromides of novel palladium-N-heterocyclic carbene PEPPSI-type complexes
• Authors of publication: el-Krim Sandeli, Abd; Khiri-Meribout, Naima; Benzerka, Saida; Boulebd, Houssem; Gürbüz, Nevin; Özdemir, Namık; Özdemir, İsmail
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 38
• Pages of publication: 17878 - 17892
• a: 9.3043 ± 0.0007 Å
• b: 11.1447 ± 0.0009 Å
• c: 17.5332 ± 0.0014 Å
• α: 91.19 ± 0.006°
• β: 104.973 ± 0.006°
• γ: 103.026 ± 0.006°
• Cell volume: 1705.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1301
• Residual factor for significantly intense reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No