Information card for entry 7032044

Structure parameters

• Formula: C45.5 H54 As Cl3 N2 Pd
• Calculated formula: C45 H53 As Cl2 N2 Pd
• SMILES: [Pd](Cl)(Cl)([As](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: A new library of arsine, stibine-stabilized N-heterocyclic carbene palladium complexes: synthesis, structures and activities in C-C and C-N coupling reactions.
• Authors of publication: Yang, Jin; Li, Pinhua; Zhang, Yicheng; Wang, Lei
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 14114 - 14122
• a: 10.684 ± 0.004 Å
• b: 12.179 ± 0.005 Å
• c: 35.633 ± 0.013 Å
• α: 90°
• β: 93.22 ± 0.006°
• γ: 90°
• Cell volume: 4629 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No