Information card for entry 4112562

Structure parameters

• Formula: C15 H15 F9 I Ir O
• Calculated formula: C15 H15 F9 I Ir O
• SMILES: [Ir]1234(I)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])C(C(F)(F)F)(C(C(F)(F)F)(F)F)F
• Title of publication: Conformational Analysis and Assignments of Relative Stereocenter Configurations in Fluoroalkyl-Iridium Complexes Using 19F{1H} HOESY Experiments. Comparison with Solid-State X-ray Structural Results
• Authors of publication: Russell P. Hughes; Donghui Zhang; Antony J. Ward; Lev N. Zakharov; Arnold L. Rheingold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6169 - 6178
• a: 8.521 ± 0.0007 Å
• b: 15.2085 ± 0.0012 Å
• c: 14.6563 ± 0.0012 Å
• α: 90°
• β: 95.585 ± 0.002°
• γ: 90°
• Cell volume: 1890.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0523
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No