Information card for entry 1547401

Structure parameters

• Formula: C31 H23 Br2 N3 Pd
• Calculated formula: C31 H23 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N(c2c3c4c(ccc5c4c(ccc5)cc3)cc2)C=CN1Cc1ccccc1
• Title of publication: Palladium(II)/N-Heterocyclic Carbene-Catalyzed Direct C-H Acylation of Heteroarenes with N-Acylsaccharins.
• Authors of publication: Karthik, Shanmugam; Gandhi, Thirumanavelan
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5486 - 5489
• a: 14.242 ± 0.0017 Å
• b: 15.1637 ± 0.0019 Å
• c: 15.545 ± 0.002 Å
• α: 61.832 ± 0.004°
• β: 68.911 ± 0.004°
• γ: 89.354 ± 0.004°
• Cell volume: 2709.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1225
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No