Information card for entry 4066719

Structure parameters

• Formula: C26 H28 F6 N6 P Rh
• Calculated formula: C26 H28 F6 N6 P Rh
• SMILES: [Rh]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)=C1N(C=NN1c1ccccc1)CCN1C=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: 12.544 ± 0.0002 Å
• b: 30.2673 ± 0.0004 Å
• c: 14.2925 ± 0.0002 Å
• α: 90°
• β: 90.896 ± 0.0006°
• γ: 90°
• Cell volume: 5425.81 ± 0.14 ų
• Cell temperature: 123 ± 1 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• 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: 0.0251
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No