Information card for entry 7003152

Structure parameters

• Formula: C28 H26 Br2 N P Pd S
• Calculated formula: C28 H26 Br2 N P Pd S
• SMILES: [Pd](Br)(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1Sc2c(N1CCC)cccc2
• Title of publication: Pd(ii) complexes with mixed benzothiazolin-2-ylidene and phosphine ligands and their catalytic activities toward C‒C coupling reactions
• Authors of publication: Yen, Swee Kuan; Koh, Lip Lin; Huynh, Han Vinh; Hor, T. S. Andy
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 5
• Pages of publication: 699 - 706
• a: 9.6363 ± 0.0007 Å
• b: 15.0349 ± 0.0011 Å
• c: 20.3556 ± 0.0015 Å
• α: 68.873 ± 0.001°
• β: 79.833 ± 0.002°
• γ: 88.787 ± 0.002°
• Cell volume: 2704.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No