Information card for entry 4088026

Structure parameters

• Formula: C65 H66 B3 Cl4 F12 N6 P2 Rh
• Calculated formula: C64 H64 B3 Cl2 F12 N6 P2 Rh
• SMILES: [Rh]12(c3cn(C(C)C)c(C)[n+]3Cn3c1c[n+](C(C)C)c3C)([P](c1ccccc1)(c1ccccc1)c1ccc3ccccc3c1c1c3ccccc3ccc1[P]2(c1ccccc1)c1ccccc1)([N]#CC)[N]#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Synthesis, Isomerization, and Catalytic Transfer Hydrogenation Activity of Rhodium(III) Complexes Containing Both Chelating Dicarbenes and Diphosphine Ligands
• Authors of publication: Farrell, Kevin; Müller-Bunz, Helge; Albrecht, Martin
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 24
• Pages of publication: 5723
• a: 12.5901 ± 0.0002 Å
• b: 14.1532 ± 0.0002 Å
• c: 21.0991 ± 0.0004 Å
• α: 90°
• β: 106.791 ± 0.002°
• γ: 90°
• Cell volume: 3599.36 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No