Information card for entry 1517255

Structure parameters

• Formula: C29 H39 Cl5 N7 O3 P Ru
• Calculated formula: C29 H39 Cl5 N7 O3 P Ru
• SMILES: [Ru]12([P]34OCC(CO4)(CO3)CC)([n]3n(c(cc3)C)C(n3[n]1ccc3C)n1[n]2ccc1C)([N]#CC)c1ccccc1.[Cl-].ClCCl.ClCCl
• Title of publication: Hydrophenylation of ethylene using a cationic Ru(ii) catalyst: comparison to a neutral Ru(ii) catalyst
• Authors of publication: Burgess, Samantha A.; Joslin, Evan E.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.
• Journal of publication: Chem. Sci.
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 4355
• a: 10.4643 ± 0.0004 Å
• b: 12.9834 ± 0.0005 Å
• c: 27.5941 ± 0.001 Å
• α: 90°
• β: 100.005 ± 0.001°
• γ: 90°
• Cell volume: 3692 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0468
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No