Information card for entry 4112561

Structure parameters

• Formula: C17 H27 F7 Ir P
• Calculated formula: C17 H27 F7 Ir P
• SMILES: [Ir]1234([P](C)(C)C)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C(F)(C(F)(F)F)C(F)(F)F)C
• 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: 9.4733 ± 0.0004 Å
• b: 11.9166 ± 0.0005 Å
• c: 17.5861 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1985.29 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No