Information card for entry 4086872

Structure parameters

• Chemical name: n4-cyclooctadiene-k2-N,H-[diethyl-N-(2,6-dimethylphenyl)-O-(bis(pentafluorophenyl)borane)phosphoramidato]rhodium(I)
• Formula: C35.5 H36 B F10 N O3 P Rh
• Calculated formula: C35.5 H36 B F10 N O3 P Rh
• SMILES: [Rh]123([N](=P(O[BH](c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c4F)(OCC)OCC)c4c(cccc4C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.Cc1ccccc1
• Title of publication: Accessing δ-B‒H Coordinated Complexes of Rh(I) and Ir(I) Using Mono- and Dihydroboranes: Cooperative Stabilization by a Phosphoramidate Coligand
• Authors of publication: Drover, Marcus W.; Bowes, Eric G.; Love, Jennifer A.; Schafer, Laurel L.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 9.5021 ± 0.0012 Å
• b: 19.939 ± 0.003 Å
• c: 19.973 ± 0.003 Å
• α: 73.927 ± 0.002°
• β: 79.174 ± 0.003°
• γ: 87.851 ± 0.003°
• Cell volume: 3571.1 ± 0.9 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0586
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No