Information card for entry 4067722

Structure parameters

• Formula: C30 H29 Br2 N2 P Pd S
• Calculated formula: C30 H29 Br2 N2 P Pd S
• SMILES: [Pd](Br)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(C=CN1C)Cc1ccccc1SC
• 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: 9.1662 ± 0.0007 Å
• b: 15.3599 ± 0.0012 Å
• c: 20.4797 ± 0.0015 Å
• α: 90°
• β: 91.949 ± 0.002°
• γ: 90°
• Cell volume: 2881.7 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No