Information card for entry 7003156

Structure parameters

• Formula: C28 H26 Br2 Cl3 N2 P Pd S
• Calculated formula: C28 H26 Br2 Cl3 N2 P Pd S
• SMILES: [Pd](Br)(Br)([P](c1ccccn1)(c1ccccc1)c1ccccc1)=C1Sc2c(N1CCC)cccc2.C(Cl)(Cl)Cl
• 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: 11.4169 ± 0.0009 Å
• b: 18.4151 ± 0.0014 Å
• c: 16.1271 ± 0.0012 Å
• α: 90°
• β: 108.276 ± 0.002°
• γ: 90°
• Cell volume: 3219.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No