Information card for entry 4029698

Structure parameters

• Formula: C46 H56 Cl2 N8 Pd
• Calculated formula: C46 H50 Cl2 N8 Pd
• 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: 14.7337 ± 0.0004 Å
• b: 14.7337 ± 0.0004 Å
• c: 43.098 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9355.8 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d :2
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.329
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No