Information card for entry 4067718

Structure parameters

• Formula: C28 H36 Br2 N4 Pd S2
• Calculated formula: C28 H36 Br2 N4 Pd S2
• SMILES: C1(N(C=CN1Cc1ccccc1SC(C)C)C)=[Pd](Br)(=C1N(C=CN1Cc1ccccc1SC(C)C)C)Br
• 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: 8.8744 ± 0.0005 Å
• b: 18.5864 ± 0.001 Å
• c: 9.4114 ± 0.0005 Å
• α: 90°
• β: 93.744 ± 0.001°
• γ: 90°
• Cell volume: 1549.03 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No