Information card for entry 1553189

Structure parameters

• Formula: C20 H27 F6 N2 O P2 Rh
• Calculated formula: C20 H27 F6 N2 O P2 Rh
• SMILES: [Rh]12([P](Cc3[n]1c(C[NH]2c1ccccc1)ccc3)(C(C)C)C(C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Rhodium catalysed conversion of carbenes into ketenes and ketene imines using PNN pincer complexes
• Authors of publication: Tang, Z.; Mandal, S.; Paul, N. D.; Lutz, M.; Li, P.; van der Vlugt, J. I.; de Bruin, B.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 12
• Pages of publication: 1561
• a: 13.4021 ± 0.0009 Å
• b: 10.9937 ± 0.0007 Å
• c: 15.6906 ± 0.001 Å
• α: 90°
• β: 97.462 ± 0.003°
• γ: 90°
• Cell volume: 2292.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No