Information card for entry 4066720

Structure parameters

• Formula: C33 H42 Cl2 F6 N6 P Rh
• Calculated formula: C33 H42 Cl2 F6 N6 P Rh
• SMILES: [Rh]1234([CH]5=[CH]1CC[CH]2=[CH]3CC5)=C1N(C=NN1c1ccc(cc1)C(C)C)CCN1C=4N(N=C1)c1ccc(cc1)C(C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• 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: 24.7222 ± 0.001 Å
• b: 9.4517 ± 0.0004 Å
• c: 33.5718 ± 0.0013 Å
• α: 90°
• β: 109.922 ± 0.002°
• γ: 90°
• Cell volume: 7375.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.0631
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1408
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No