Information card for entry 7003154

Structure parameters

• Formula: C28 H44 Br2 N P Pd S
• Calculated formula: C28 H44 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: 14.244 ± 0.003 Å
• b: 14.302 ± 0.003 Å
• c: 16.013 ± 0.003 Å
• α: 90°
• β: 109.398 ± 0.003°
• γ: 90°
• Cell volume: 3077 ± 1.1 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: 0.1154
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1425
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No