Information card for entry 4079320

Structure parameters

• Formula: C22 H27 B Cl2 N7 O3 P Ru
• Calculated formula: C22 H27 B Cl2 N7 O3 P Ru
• SMILES: [Ru]12([P]34OCC(O3)(CO4)C)([N]#CC)([n]3n(ccc3)[BH](n3[n]1ccc3)n1[n]2ccc1)c1ccccc1.ClCCl
• Title of publication: Catalytic Hydroarylation of Ethylene Using TpRu(L)(NCMe)Ph (L = 2,6,7-Trioxa-1-phosphabicyclo[2,2,1]heptane): Comparison to TpRu(L′)(NCMe)Ph Systems (L′ = CO, PMe3, P(pyr)3, or P(OCH2)3CEt)
• Authors of publication: Joslin, Evan E.; McMullin, Claire L.; Gunnoe, T. Brent; Cundari, Thomas R.; Sabat, Michal; Myers, William H.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6851
• a: 7.8849 ± 0.0002 Å
• b: 12.4914 ± 0.0003 Å
• c: 14.3261 ± 0.0003 Å
• α: 81.278 ± 0.001°
• β: 88.846 ± 0.001°
• γ: 75.726 ± 0.001°
• Cell volume: 1351.43 ± 0.06 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No