Information card for entry 4132337

Structure parameters

• Formula: C38 H50 Ir O Ta
• Calculated formula: C38 H50 Ir O Ta
• SMILES: [Ir]1234([Ta](Oc5c(cccc5c5ccccc5)c5ccccc5)(CC(C)(C)C)CC(C)(C)C)[c]5([c]4([c]3([c]2([c]15C)C)C)C)C
• Title of publication: Metal-Metal Synergy in Well-Defined Surface Tantalum-Iridium Heterobimetallic Catalysts for H/D Exchange Reactions.
• Authors of publication: Lassalle, Sébastien; Jabbour, Ribal; Schiltz, Pauline; Berruyer, Pierrick; Todorova, Tanya K.; Veyre, Laurent; Gajan, David; Lesage, Anne; Thieuleux, Chloé; Camp, Clément
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 11.3629 ± 0.0002 Å
• b: 18.5429 ± 0.0004 Å
• c: 18.9187 ± 0.0003 Å
• α: 63.368 ± 0.002°
• β: 83.67 ± 0.001°
• γ: 85.932 ± 0.001°
• Cell volume: 3540.51 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No