Information card for entry 4514251

Structure parameters

• Formula: C44 H37 Cl4 Ir O3 P2
• Calculated formula: C44 H37 Cl4 Ir O3 P2
• SMILES: C123c4c5cccc4C(c4cccc(c14)[P](c1ccccc1)(c1ccccc1)[IrH]3(C#[O])(Cl)[P]5(c1ccccc1)c1ccccc1)[C@H]([C@@H]2CO)CO.C(Cl)(Cl)Cl.C123c4c5cccc4C(c4cccc(c14)[P](c1ccccc1)(c1ccccc1)[IrH]3(C#[O])(Cl)[P]5(c1ccccc1)c1ccccc1)[C@@H]([C@H]2CO)CO.C(Cl)(Cl)Cl
• Title of publication: Ir(III)-PC(sp3)P Bifunctional Catalysts for Production of H2 by Dehydrogenation of Formic Acid: Experimental and Theoretical Study
• Authors of publication: Cohen, Shirel; Borin, Veniamin; Schapiro, Igor; Musa, Sanaa; De-Botton, Sophie; Belkova, Natalia V.; Gelman, Dmitri
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 8139
• a: 11.127 ± 0.001 Å
• b: 11.586 ± 0.001 Å
• c: 16.948 ± 0.002 Å
• α: 85.617 ± 0.002°
• β: 75.929 ± 0.002°
• γ: 70.932 ± 0.002°
• Cell volume: 2003 ± 0.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No