Information card for entry 1515030

Structure parameters

• Formula: C28 H33 N5 Pd S3
• Calculated formula: C28 H33 N5 Pd S3
• SMILES: [Pd]12(SC(c3[n]2c(ccc3)C(S1)=NCCCC)=NCCCC)[S]=C(Nc1ccccc1)Nc1ccccc1
• Title of publication: “Push effect” of sulfur coordination: promoting the breaking of C(sp2)‒I bond by pincer thioimido-Pd(ii) complexes
• Authors of publication: Liu, Jing; Deng, Yi; Lin, Caitao; Lei, Aiwen
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 4
• Pages of publication: 1211
• a: 9.4934 ± 0.0009 Å
• b: 12.8359 ± 0.0012 Å
• c: 12.9362 ± 0.0012 Å
• α: 85.96 ± 0.002°
• β: 70.27 ± 0.002°
• γ: 84.36 ± 0.002°
• Cell volume: 1475.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1356
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No