Information card for entry 7712199

Structure parameters

• Formula: C34 H36 Cl Ir P2
• Calculated formula: C34 H36 Cl Ir P2
• SMILES: [CH]12=[CH]3CC[CH]4=[CH](CC1)[Ir]1234(Cl)[P](c2ccccc2)(c2ccccc2)CC[P]1(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: 14.0891 ± 0.0002 Å
• b: 10.14941 ± 0.00014 Å
• c: 20.5215 ± 0.0003 Å
• α: 90°
• β: 90.8366 ± 0.0015°
• γ: 90°
• Cell volume: 2934.18 ± 0.07 ų
• Cell temperature: 110 ± 0.1 K
• Ambient diffraction temperature: 110 ± 0.1 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: 0.0367
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No