Information card for entry 4518811

Structure parameters

• Formula: C40 H54 N3 O Rh
• Calculated formula: C40 H54 N3 O Rh
• Title of publication: Metal‒Ligand Cooperative Proton Transfer as an Efficient Trigger for Rhodium-NHC-Pyridonato Catalyzed gem-Specific Alkyne Dimerization
• Authors of publication: Galiana-Cameo, María; Urriolabeitia, Asier; Barrenas, Eduardo; Passarelli, Vincenzo; Pérez-Torrente, Jesús J.; Di Giuseppe, Andrea; Polo, Víctor; Castarlenas, Ricardo
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 7553 - 7567
• a: 11.2672 ± 0.001 Å
• b: 10.7013 ± 0.001 Å
• c: 29.775 ± 0.003 Å
• α: 90°
• β: 90.307 ± 0.001°
• γ: 90°
• Cell volume: 3590 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0366
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No