Information card for entry 4074278

Structure parameters

• Formula: C17 H18 Br2 N2 O Pd S
• Calculated formula: C17 H18 Br2 N2 O Pd S
• SMILES: [Pd](Br)(Br)([O]=CN(C)C)=C1Sc2c(N1Cc1ccccc1)cccc2
• Title of publication: Convenient Entry to Mono- and Dinuclear Palladium(II) Benzothiazolin-2-ylidene Complexes and Their Activities toward Heck Coupling
• Authors of publication: Yen, Swee Kuan; Koh, Lip Lin; Hahn, F. Ekkehardt; Huynh, Han Vinh; Hor, T. S. Andy
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 21
• Pages of publication: 5105
• a: 8.8511 ± 0.0008 Å
• b: 12.6296 ± 0.0011 Å
• c: 16.9529 ± 0.0015 Å
• α: 90°
• β: 92.234 ± 0.002°
• γ: 90°
• Cell volume: 1893.7 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No