Information card for entry 7104651

Structure parameters

• Formula: C23 H52 Cl F3 Ir N O3 P2 S Si2
• Calculated formula: C23 H52 Cl F3 Ir N O3 P2 S Si2
• SMILES: [Ir]123(Cl)[P](C[Si]([NH]2[Si](C)(C)C[P]1(C(C)(C)C)C(C)(C)C)(C)C)(C(C)(C)C)C(C)(C)C3.S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Surprising isomer preference on Ir(III), favoring facile H-C(sp(3)) bond cleavage.
• Authors of publication: Tsvetkov, Nikolai P; Laird, Matthew F; Fan, Hongjun; Pink, Maren; Caulton, Kenneth G
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 30
• Pages of publication: 4578 - 4580
• a: 12.9232 ± 0.0009 Å
• b: 20.6668 ± 0.0015 Å
• c: 13.5066 ± 0.0009 Å
• α: 90°
• β: 105.573 ± 0.001°
• γ: 90°
• Cell volume: 3474.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 10
• 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: 0.0403
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No