Information card for entry 4086870

Structure parameters

• Chemical name: n4-cyclooctadiene-k2-N,H-[diethyl-N-(2,6-dimethylphenyl)-O-(1,1-dimesitylborane)phosphoramidato]rhodium(I)
• Formula: C38 H54 B N O3 P Rh
• Calculated formula: C38 H54 B N O3 P Rh
• SMILES: [Rh]1234([H][B](OP(OCC)(OCC)=[N]1c1c(cccc1C)C)(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)[CH]1=[CH]2CC[CH]3=[CH]4CC1
• 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: 16.7345 ± 0.0013 Å
• b: 10.8317 ± 0.0009 Å
• c: 20.0868 ± 0.0016 Å
• α: 90°
• β: 99.32 ± 0.002°
• γ: 90°
• Cell volume: 3592.9 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0318
• Residual factor for significantly intense reflections: 0.0244
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No