Information card for entry 7030363

Structure parameters

• Formula: C57 H53 Cl3 O2 P4 Ru
• Calculated formula: C57 H53 Cl3 O2 P4 Ru
• SMILES: C1C[P](c2ccccc2)(c2ccccc2)[Ru]2(C#CC(=O)OC)(Cl)([P]1(c1ccccc1)c1ccccc1)[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.ClCCl
• Title of publication: Synthesis and electronic structure of the first cyaphide-alkynyl complexes.
• Authors of publication: Trathen, Nicola; Leech, Matthew C.; Crossley, Ian R.; Greenacre, Victoria K.; Roe, S. Mark
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 24
• Pages of publication: 9004 - 9007
• a: 22.6782 ± 0.0006 Å
• b: 13.3919 ± 0.0003 Å
• c: 16.9067 ± 0.0004 Å
• α: 90°
• β: 102.139 ± 0.001°
• γ: 90°
• Cell volume: 5019.8 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No