Information card for entry 7005120

Structure parameters

• Formula: C28 H25 Cl6 N P2 Pd
• Calculated formula: C28 H25 Cl6 N P2 Pd
• SMILES: [Pd]1(Cl)(Cl)[P](C(C#N)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Bis(diphenylphosphino)acetonitrile: synthesis, ligand properties and application in catalytic carbon-carbon coupling.
• Authors of publication: Braun, Leonie; Liptau, Patrick; Kehr, Gerald; Ugolotti, Juri; Fröhlich, Roland; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 14
• Pages of publication: 1409 - 1415
• a: 25.646 ± 0.001 Å
• b: 13.888 ± 0.001 Å
• c: 19.939 ± 0.001 Å
• α: 90°
• β: 113.07 ± 0.01°
• γ: 90°
• Cell volume: 6533.8 ± 0.8 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No