Information card for entry 4067717

Structure parameters

• Formula: C30 H42 Br2 N6 O2 Pd S2
• Calculated formula: C30 H42 Br2 N6 O2 Pd S2
• SMILES: [Pd](Br)(Br)(=C1N(C=CN1Cc1ccccc1SC)C)=C1N(C=CN1Cc1ccccc1SC)C.N(C=O)(C)C.N(C=O)(C)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: 10.0059 ± 0.0006 Å
• b: 11.4835 ± 0.0007 Å
• c: 16.1385 ± 0.001 Å
• α: 76.031 ± 0.001°
• β: 78.306 ± 0.002°
• γ: 84.751 ± 0.001°
• Cell volume: 1760.4 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0571
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No