Information card for entry 7005122

Structure parameters

• Formula: C38 H40 Cl N O0.5 P2 Ru
• Calculated formula: C38 H40 Cl N O0.5 P2 Ru
• SMILES: [Ru]12345(Cl)([P](C(C#N)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O1CCCC1
• 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: 10.5 ± 0.001 Å
• b: 16.922 ± 0.001 Å
• c: 20.542 ± 0.001 Å
• α: 95.98 ± 0.01°
• β: 103.71 ± 0.01°
• γ: 104.75 ± 0.01°
• Cell volume: 3376.1 ± 0.5 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No