Information card for entry 4518199

Structure parameters

• Formula: C26 H28 Cl3 I N3 Rh
• Calculated formula: C26 H28 Cl3 I N3 Rh
• SMILES: c12c(c3ccccc3)[n+](C)nn1c1c(cccc1)[Rh]13452([c]2([c]1([c]3([c]4([c]52C)C)C)C)C)I.C(Cl)(Cl)Cl
• Title of publication: β-(Z) Selectivity Control by Cyclometalated Rhodium(III)‒Triazolylidene Homogeneous and Heterogeneous Terminal Alkyne Hydrosilylation Catalysts
• Authors of publication: Sánchez-Page, Beatriz; Munarriz, Julen; Jiménez, M. Victoria; Pérez-Torrente, Jesús J.; Blasco, Javier; Subias, Gloria; Passarelli, Vincenzo; Álvarez, Patricia
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 22
• Pages of publication: 13334 - 13351
• a: 17.652 ± 0.0018 Å
• b: 12.0217 ± 0.0012 Å
• c: 14.0368 ± 0.0014 Å
• α: 90°
• β: 113.194 ± 0.001°
• γ: 90°
• Cell volume: 2738 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0887
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No