Information card for entry 4512224

Structure parameters

• Formula: C34 H46 Cl N4 Rh
• Calculated formula: C34 H46 Cl N4 Rh
• SMILES: C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Rh]12([CH](=[CH2]1)n1c(cc(C)[n]21)C)Cl
• 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: 24.481 ± 0.004 Å
• b: 13.201 ± 0.002 Å
• c: 20.184 ± 0.003 Å
• α: 90°
• β: 93.847 ± 0.002°
• γ: 90°
• Cell volume: 6508.2 ± 1.7 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: 0.0719
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No