Information card for entry 4087744

Structure parameters

• Formula: C17 H11 N2 O2 Rh
• Calculated formula: C17 H11 N2 O2 Rh
• SMILES: C(#[O])[Rh]1(C#[O])[n]2cccc2=C(c2cccn12)c1ccccc1
• Title of publication: Intermolecular Hydroalkoxylation of Terminal Alkynes Catalyzed by a Dipyrrinato Rhodium(I) Complex with Unusual Selectivity
• Authors of publication: Lam, Raphael H.; Walker, D. Barney; Tucker, Matthew H.; Gatus, Mark R. D.; Bhadbhade, Mohan; Messerle, Barbara A.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 17
• Pages of publication: 4312
• a: 12.4114 ± 0.001 Å
• b: 17.2847 ± 0.001 Å
• c: 6.5749 ± 0.0004 Å
• α: 90°
• β: 92.606 ± 0.004°
• γ: 90°
• Cell volume: 1409.04 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0184
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No