Information card for entry 4513923

Structure parameters

• Common name: AES2-013
• Chemical name: Compound-L4-Rh
• Formula: C22 H33 B F4 P Rh
• Calculated formula: C22 H33 B F4 P Rh
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]7[cH]1[Rh]134567([CH2]=[CH2]1)[P](C=C2)(C1CCCCC1)C1CCCCC1.[B](F)(F)(F)[F-]
• Title of publication: Synthetic and Computational Studies on the Rhodium-Catalyzed Hydroamination of Aminoalkenes
• Authors of publication: Strom, Alexandra E.; Balcells, David; Hartwig, John F.
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5651
• a: 26.861 ± 0.002 Å
• b: 7.7454 ± 0.0007 Å
• c: 21.4543 ± 0.0019 Å
• α: 90°
• β: 97.763 ± 0.001°
• γ: 90°
• Cell volume: 4422.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No