Information card for entry 4067721

Structure parameters

• Formula: C12 H14 Br2 N2 Pd S
• Calculated formula: C12 H14 Br2 N2 Pd S
• SMILES: [Pd]1(Br)(Br)[S](c2c(CN3C=1N(C=C3)C)cccc2)C
• Title of publication: Syntheses, Structures, and Catalytic Activities of Hemilabile Thioether-Functionalized NHC Complexes
• Authors of publication: Huynh, Han Vinh; Yeo, Chun Hui; Chew, Ying Xia
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1479
• a: 8.6338 ± 0.0005 Å
• b: 9.641 ± 0.0006 Å
• c: 9.7985 ± 0.0006 Å
• α: 107.453 ± 0.001°
• β: 103.622 ± 0.001°
• γ: 101.368 ± 0.001°
• Cell volume: 723.96 ± 0.08 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No