Information card for entry 4066717

Structure parameters

• Formula: C27 H30 F6 N6 P Rh
• Calculated formula: C27 H30 F6 N6 P Rh
• SMILES: [Rh]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)=C1N(C=NN1c1ccccc1)CCCN1C=4N(N=C1)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Impact of Ligand Modification on Structures and Catalytic Activities of Chelating Bis-Carbene Rhodium(I) Complexes†
• Authors of publication: Riederer, Stephanie K. U.; Gigler, Peter; Högerl, Manuel P.; Herdtweck, Eberhardt; Bechlars, Bettina; Herrmann, Wolfgang A.; Kühn, Fritz E.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5681
• a: 8.1208 ± 0.0004 Å
• b: 13.0244 ± 0.0007 Å
• c: 13.2509 ± 0.0007 Å
• α: 78.837 ± 0.003°
• β: 86.614 ± 0.003°
• γ: 89.874 ± 0.003°
• Cell volume: 1372.55 ± 0.12 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No