Information card for entry 7053426

Structure parameters

• Formula: C22 H17 Cl Ir N2 O P
• Calculated formula: C22 H17 Cl Ir N2 O P
• SMILES: [Ir]1(Cl)([P](c2c(n3[n]1ccc3)cccc2)(c1ccccc1)c1ccccc1)C#[O]
• Title of publication: Improving intramolecular hydroamination Rh(i) and Ir(i) catalysts through targeted ligand modification
• Authors of publication: Beeren, Sophie R.; Dabb, Serin L.; Edwards, Gavin; Smith, Matthew K.; Willis, Anthony C.; Messerle, Barbara A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 1200
• a: 8.79 ± 0.0018 Å
• b: 22.9 ± 0.005 Å
• c: 10.496 ± 0.002 Å
• α: 90°
• β: 100.13 ± 0.03°
• γ: 90°
• Cell volume: 2079.8 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0256
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No