Information card for entry 1550168

Structure parameters

• Formula: C40 H43 Ir O2 Si
• Calculated formula: C40 H43 Ir O2 Si
• SMILES: [Ir]1234567([c]8([cH]4[cH]3[c]32[c]18Cc1c(c2c(C3)c(OC)cc3c2cccc3)c2c(cc1OC)cccc2)[Si](C)(C)C)[CH]1CC[CH]7=[CH]6CC[CH]5=1
• Title of publication: Mild complexation protocol for chiral CpxRh and Ir complexes suitable for in situ catalysis
• Authors of publication: Cramer, Nicolai; Audic, Benoit; Wodrich, Matthew D.
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.1531 ± 0.0002 Å
• b: 14.0965 ± 0.0003 Å
• c: 23.1228 ± 0.0006 Å
• α: 90°
• β: 102.019 ± 0.002°
• γ: 90°
• Cell volume: 3236.86 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No