Information card for entry 7118214

Structure parameters

• Formula: C48 H48 N3 P2 Rh
• Calculated formula: C48 H48 N3 P2 Rh
• SMILES: [Rh]123(n4c(P(=[N]1c1ccc(cc1)C(C)C)(c1ccccc1)c1ccccc1)ccc4P(=[N]2c1ccc(cc1)C(C)C)(c1ccccc1)c1ccccc1)[CH2]=[CH2]3
• Title of publication: Elucidation of the resting state of a rhodium NNN-pincer hydrogenation catalyst that features a remarkably upfield hydride (1)H NMR chemical shift.
• Authors of publication: Hänninen, Mikko M; Zamora, Matthew T.; MacNeil, Connor S.; Knott, Jackson P.; Hayes, Paul G.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 586 - 589
• a: 16.185 ± 0.01 Å
• b: 18.144 ± 0.011 Å
• c: 15.477 ± 0.01 Å
• α: 90°
• β: 118.406 ± 0.008°
• γ: 90°
• Cell volume: 3998 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2886
• Residual factor for significantly intense reflections: 0.0832
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No