Information card for entry 7005886

Structure parameters

• Formula: C20 H25 Br2 N3 O Pd
• Calculated formula: C20 H25 Br2 N3 O Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N(C=CN1Cc1c(OC)cccc1)C(C)(C)C
• Title of publication: Air-stable, convenient to handle Pd based PEPPSI (pyridine enhanced precatalyst preparation, stabilization and initiation) themed precatalysts of N/O-functionalized N-heterocyclic carbenes and its utility in Suzuki-Miyaura cross-coupling reaction.
• Authors of publication: Ray, Lipika; Shaikh, Mobin M.; Ghosh, Prasenjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4546 - 4555
• a: 12.9252 ± 0.0003 Å
• b: 10.8313 ± 0.0003 Å
• c: 16.0613 ± 0.0004 Å
• α: 90°
• β: 102.569 ± 0.002°
• γ: 90°
• Cell volume: 2194.64 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.219
• Weighted residual factors for all reflections included in the refinement: 0.2319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No