Information card for entry 4128681

Structure parameters

• Formula: C33 H33 Cl4 Ir N2 O P2
• Calculated formula: C33 H33 Cl4 Ir N2 O P2
• SMILES: [IrH]12([P](c3ccccc3)(CCN3C=2N(CC[P]1(c1ccccc1)c1ccccc1)C=C3)c1ccccc1)(Cl)C#[O].[Cl-].ClCCl
• Title of publication: Quantifying the Donor Strength of Ligand-Stabilized Main Group Fragments.
• Authors of publication: Maser, Leon; Schneider, Christian; Vondung, Lisa; Alig, Lukas; Langer, Robert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 18
• Pages of publication: 7596 - 7604
• a: 14.0605 ± 0.0006 Å
• b: 14.4113 ± 0.0006 Å
• c: 19.6677 ± 0.0009 Å
• α: 88.181 ± 0.002°
• β: 79.515 ± 0.002°
• γ: 63.887 ± 0.001°
• Cell volume: 3513.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No