Information card for entry 4079547

Structure parameters

• Formula: C31 H32 Cl2 F6 N4 P Rh
• Calculated formula: C31 H32 Cl2 F6 N4 P Rh
• SMILES: N1(C=C2N3N4C(=CN(C4=[Rh]456(=C13)[CH]1=[CH]4CC[CH]6=[CH]5CC1)Cc1ccccc1)C=C2)Cc1ccccc1.C(Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rhodium Complexes Bearing 1,10-Phenanthroline Analogue Bis-NHC Ligands Are Active Catalysts for Transfer Hydrogenation of Ketones
• Authors of publication: Gierz, Verena; Urbanaite, Aurelija; Seyboldt, Alexander; Kunz, Doris
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 21
• Pages of publication: 7532
• a: 10.041 ± 0.002 Å
• b: 11.149 ± 0.002 Å
• c: 15.588 ± 0.003 Å
• α: 98.09 ± 0.03°
• β: 96.21 ± 0.03°
• γ: 112.27 ± 0.03°
• Cell volume: 1573.8 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No