Information card for entry 4074678

Structure parameters

• Formula: C7 H18 Br2 N4 O Pd S
• Calculated formula: C7 H18 Br2 N4 O Pd S
• SMILES: [Pd]1(=C(NC)NN(C=1NC)C)(Br)Br.S(=O)(C)C
• Title of publication: Modular Chelated Palladium Diaminocarbene Complexes: Synthesis, Characterization, and Optimization of Catalytic Suzuki−Miyaura Cross-Coupling Activity by Ligand Modification
• Authors of publication: Moncada, Adriana I.; Manne, Sudhakar; Tanski, Joseph M.; Slaughter, LeGrande M.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 491
• a: 7.5348 ± 0.001 Å
• b: 9.0018 ± 0.0012 Å
• c: 10.554 ± 0.0014 Å
• α: 83.427 ± 0.002°
• β: 88.08 ± 0.002°
• γ: 81.682 ± 0.002°
• Cell volume: 703.55 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No