Information card for entry 4123904

Structure parameters

• Formula: C64 H94 B F4 N6 O4 P4 Rh
• Calculated formula: C64 H94 B F4 N6 O4 P4 Rh
• SMILES: [B](F)(F)(F)[F-].C1N(C[P]2([Rh]3([P]1(C1CCCCC1)CN(C2)c1ccc(OC)cc1)[P]1(CN(C[P]3(CN(C1)c1ccc(OC)cc1)C1CCCCC1)c1ccc(OC)cc1)C1CCCCC1)C1CCCCC1)c1ccc(OC)cc1.C(#N)C.C(#N)C
• 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: 22.7509 ± 0.0009 Å
• b: 13.4975 ± 0.0006 Å
• c: 22.3982 ± 0.0009 Å
• α: 90°
• β: 109.665 ± 0.0015°
• γ: 90°
• Cell volume: 6476.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1046
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No