Information card for entry 4029697

Structure parameters

• Formula: C46 H56 N6 O4 Pd
• Calculated formula: C46 H56 N6 O4 Pd
• SMILES: c1(c(c2c(cc(cc2C)C)C)n(n[n+]1c1c(cc(cc1C)C)C)C)[Pd](c1c(c2c(cc(cc2C)C)C)[n+](nn1c1c(cc(cc1C)C)C)C)(OC(=O)C)OC(=O)C
• Title of publication: Synthesis and structure of trans-bis(1,4-dimesityl-3-methyl-1,2,3-triazol-5-ylidene)palladium(II) dichloride and diacetate. Suzuki-Miyaura coupling of polybromoarenes with high catalytic turnover efficiencies.
• Authors of publication: Shaik, Jeelani Basha; Ramkumar, Venkatachalam; Varghese, Babu; Sankararaman, Sethuraman
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2013
• Journal volume: 9
• Pages of publication: 698 - 704
• a: 13.426 ± 0.002 Å
• b: 10.1901 ± 0.0018 Å
• c: 16.699 ± 0.003 Å
• α: 90°
• β: 106.72 ± 0.005°
• γ: 90°
• Cell volume: 2188 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0882
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No