Information card for entry 4083843

Structure parameters

• Formula: C36 H22 Br2 N6 Pd S2
• Calculated formula: C36 H22 Br2 N6 Pd S2
• SMILES: [Pd](=C1N(c2ccccc2N1CCCBr)Cc1ccccc1)(=C1N(c2ccccc2N1CCCBr)Cc1ccccc1)(SC#N)SC#N
• 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: 25.707 ± 0.003 Å
• b: 9.3604 ± 0.0012 Å
• c: 16.538 ± 0.002 Å
• α: 90°
• β: 116.555 ± 0.004°
• γ: 90°
• Cell volume: 3559.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0693
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No