Information card for entry 4123903

Structure parameters

• Formula: C62 H67 B F4 N5 O4 P4 Rh
• Calculated formula: C62 H67 B F4 N5 O4 P4 Rh
• SMILES: [Rh]12([P]3(CN(C[P]1(CN(C3)c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1)[P]1(CN(C[P]2(CN(C1)c1ccc(OC)cc1)c1ccccc1)c1ccc(OC)cc1)c1ccccc1.[B](F)(F)(F)[F-].N#CC
• Title of publication: Incorporation of Pendant Bases into Rh(diphosphine)2 Complexes: Synthesis, Thermodynamic Studies, And Catalytic CO2 Hydrogenation Activity of [Rh(P2N2)2](+) Complexes.
• Authors of publication: Lilio, Alyssia M.; Reineke, Mark H.; Moore, Curtis E.; Rheingold, Arnold L.; Takase, Michael K.; Kubiak, Clifford P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8251 - 8260
• a: 12.825 ± 0.0011 Å
• b: 17.1647 ± 0.0016 Å
• c: 26.185 ± 0.002 Å
• α: 90°
• β: 94.522 ± 0.004°
• γ: 90°
• Cell volume: 5746.4 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No