Information card for entry 4063242

Structure parameters

• Formula: C65.8 H58.6 B Br Cl3.6 N4 P Pd
• Calculated formula: C65.801 H58.602 B Br Cl3.602 N4 P Pd
• SMILES: [Pd]1(Br)(=C2N3Cc4c(cccc4)CN4C=1N(Cc1c(CN2C=C3)cccc1)C=C4)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl.ClCCl
• Title of publication: Synthesis of a Bis(N-heterocyclic carbene)palladium Complex via Oxidative Addition of a C-C Bond in a Biimidazolium Ion
• Authors of publication: Murray V. Baker; David H. Brown; Valerie J. Hesler; Brian W. Skelton; Allan H. White
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Pages of publication: 250 - 252
• a: 38.434 ± 0.002 Å
• b: 48.007 ± 0.003 Å
• c: 12.708 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23448 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0499
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No