Information card for entry 4083841

Structure parameters

• Formula: C50 H50 N4 Pd S4
• Calculated formula: C50 H50 N4 Pd S4
• SMILES: C1(N(C=CN1CCCSc1ccccc1)Cc1ccccc1)=[Pd](=C1N(C=CN1CCCSc1ccccc1)Cc1ccccc1)(Sc1ccccc1)Sc1ccccc1
• Title of publication: Bis(functionalized NHC) Palladium(II) Complexes via a Postmodification Approach
• Authors of publication: Teng, Qiaoqiao; Upmann, Daniel; Ng Wijaya, Sheena Ai Zi; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140630123629004
• a: 9.0012 ± 0.0018 Å
• b: 11.22 ± 0.002 Å
• c: 12.316 ± 0.002 Å
• α: 73.186 ± 0.006°
• β: 75.788 ± 0.006°
• γ: 69.685 ± 0.006°
• Cell volume: 1101.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0252
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No