Information card for entry 4074675

Structure parameters

• Formula: C12 H30 Br2 N4 O2 Pd S2
• Calculated formula: C12 H30 Br2 N4 O2 Pd S2
• SMILES: [Pd]1(=C(NC(C)C)NNC=1NC(C)C)(Br)Br.S(=O)(C)C.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: 10.8099 ± 0.0008 Å
• b: 11.3178 ± 0.0009 Å
• c: 11.3765 ± 0.0009 Å
• α: 74.719 ± 0.001°
• β: 62.971 ± 0.001°
• γ: 62.27 ± 0.001°
• Cell volume: 1095.03 ± 0.15 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: 0.0179
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections included in the refinement: 0.0455
• 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