Information card for entry 4512225

Structure parameters

• Formula: C39 H51 Cl N5 Rh
• Calculated formula: C39 H51 Cl N5 Rh
• SMILES: [Rh]1(Cl)([n]2ccccc2)(=C2N(c3c(cccc3C(C)C)C(C)C)C=CN2c2c(cccc2C(C)C)C(C)C)[CH](n2nc(cc2C)C)=[CH2]1
• Title of publication: Rhodium(I)-N-Heterocyclic Carbene Catalyst for Selective Coupling ofN-Vinylpyrazoles with Alkynes via C‒H Activation
• Authors of publication: Azpíroz, Ramón; Rubio-Pérez, Laura; Di Giuseppe, Andrea; Passarelli, Vincenzo; Lahoz, Fernando J.; Castarlenas, Ricardo; Pérez-Torrente, Jesús J.; Oro, Luis A.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 4244
• a: 15.579 ± 0.0011 Å
• b: 13.803 ± 0.001 Å
• c: 18.6728 ± 0.0013 Å
• α: 90°
• β: 112.173 ± 0.001°
• γ: 90°
• Cell volume: 3718.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0499
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No