Information card for entry 7111159

Structure parameters

• Formula: C11 H9 B0 Br2 F0 N5 O P0 Pd
• Calculated formula: C13 H13 Br2 N5 O Pd
• SMILES: [Pd]12(=C3N(C=CN3C)c3[n]2c(N2C=1N(C)C=C2)ccc3)Br.[Br-].O
• Title of publication: A Pd complex of a tridentate pincer CNC bis-carbene ligand as a robust homogenous Heck catalyst
• Authors of publication: Peris, Eduardo; Mata, José; Loch, Jennifer A.; Crabtree, Robert H.
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 2
• Pages of publication: 201
• a: 8.7782 ± 0.0004 Å
• b: 14.3181 ± 0.0006 Å
• c: 13.5684 ± 0.0006 Å
• α: 90°
• β: 107.16 ± 0.001°
• γ: 90°
• Cell volume: 1629.46 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No