Information card for entry 4125291

Structure parameters

• Formula: C18 H24 Cl2 N3 O Rh
• Calculated formula: C18 H24 Cl2 N3 O Rh
• SMILES: [Rh]123(Cl)([n]4c5cccc4C[N]1(C)Cc1c3c(ccc1)C[N]2(C)C5)Cl.OC
• Title of publication: Isolation of Key Organometallic Aryl-Co(III) Intermediates in Cobalt-Catalyzed C(sp(2))-H Functionalizations and New Insights into Alkyne Annulation Reaction Mechanisms.
• Authors of publication: Planas, Oriol; Whiteoak, Christopher J.; Martin-Diaconescu, Vlad; Gamba, Ilaria; Luis, Josep M.; Parella, Teodor; Company, Anna; Ribas, Xavi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 43
• Pages of publication: 14388 - 14397
• a: 9.6236 ± 0.0009 Å
• b: 16.615 ± 0.0016 Å
• c: 11.8767 ± 0.0011 Å
• α: 90°
• β: 91.405 ± 0.002°
• γ: 90°
• Cell volume: 1898.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0301
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No