Information card for entry 7712198

Structure parameters

• Formula: C52 H49 Ir P4
• Calculated formula: C52 H49 Ir P4
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[P](c2ccccc2)(c2ccccc2)[IrH]21[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)c1ccccc1
• Title of publication: Ir^I(η⁴-diene) precatalyst activation by strong bases: formation of an anionic Ir^III tetrahydride.
• Authors of publication: Kisten, Paven; Manoury, Eric; Lledós, Agustí; Whitwood, Adrian C.; Lynam, Jason M.; Slattery, John M.; Duckett, Simon B.; Poli, Rinaldo
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2495 - 2505
• a: 10.09632 ± 0.00017 Å
• b: 20.7085 ± 0.0004 Å
• c: 20.9765 ± 0.0003 Å
• α: 90°
• β: 90.7143 ± 0.0016°
• γ: 90°
• Cell volume: 4385.42 ± 0.13 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No