Information card for entry 4083840

Structure parameters

• Formula: C58 H54 N4 Pd S4
• Calculated formula: C58 H54 N4 Pd S4
• SMILES: [Pd](=C1N(c2ccccc2N1CCCSc1ccccc1)Cc1ccccc1)(=C1N(c2ccccc2N1CCCSc1ccccc1)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: 10.636 ± 0.0009 Å
• b: 11.3645 ± 0.0009 Å
• c: 11.468 ± 0.001 Å
• α: 76.226 ± 0.002°
• β: 66.087 ± 0.002°
• γ: 76.168 ± 0.002°
• Cell volume: 1214.77 ± 0.18 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: 0.0444
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No