Information card for entry 4088072

Structure parameters

• Formula: C70 H38 B F20 N P2 Ru
• Calculated formula: C70 H38 B F20 N P2 Ru
• SMILES: [Ru]1234([P](c5ccccc5)c5ccccc5)([P](c5ccccc5)(c5ccccc5)c5ccccc5)([N]#Cc5ccccc5)[cH]5[cH]1[cH]2[c]13cccc[c]451.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Inner- and Outer-Sphere Roles of Ruthenium Phosphido Complexes in the Hydrophosphination of Alkenes
• Authors of publication: Belli, Roman G.; Burton, Krista M. E.; Rufh, Stephanie A.; McDonald, Robert; Rosenberg, Lisa
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 23
• Pages of publication: 5637
• a: 13.0253 ± 0.0005 Å
• b: 13.4007 ± 0.0005 Å
• c: 18.4817 ± 0.0007 Å
• α: 100.063 ± 0.0005°
• β: 105.083 ± 0.0005°
• γ: 94.3895 ± 0.0005°
• Cell volume: 3041.5 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0443
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No