Information card for entry 4349348

Structure parameters

• Formula: C24 H30 Cl2 Ir2 N4 O
• Calculated formula: C24 H30 Cl2 Ir2 N4 O
• SMILES: c1cccc2[IrH]34([Cl][IrH]3(Cl)([H]4)([n]12)[n]1ccccc1)([n]1ccccc1)[n]1ccccc1.C1CCCO1
• Title of publication: Iridium Cyclooctene Complex That Forms a Hyperpolarization Transfer Catalyst before Converting to a Binuclear C-H Bond Activation Product Responsible for Hydrogen Isotope Exchange.
• Authors of publication: Iali, Wissam; Green, Gary G. R.; Hart, Sam J.; Whitwood, Adrian C.; Duckett, Simon B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11639 - 11643
• a: 10.33293 ± 0.00013 Å
• b: 13.35619 ± 0.00019 Å
• c: 18.9458 ± 0.0002 Å
• α: 90°
• β: 96.295 ± 0.0012°
• γ: 90°
• Cell volume: 2598.92 ± 0.06 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0332
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No