Information card for entry 4112563

Structure parameters

• Formula: C17 H24 F9 I Ir P
• Calculated formula: C17 H24 F9 I Ir P
• SMILES: [Ir]1234(I)([P](C)(C)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C(C(C(F)(F)F)(F)F)(C(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: 9.4637 ± 0.0007 Å
• b: 15.4169 ± 0.0007 Å
• c: 14.9804 ± 0.0009 Å
• α: 90°
• β: 90.16 ± 0.002°
• γ: 90°
• Cell volume: 2185.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No