Information card for entry 4067711

Structure parameters

• Formula: C23 H30 F6 Ir N2 O P
• Calculated formula: C23 H30 F6 Ir N2 O P
• SMILES: [Ir]12345([N]6=C(OCC6(C)C)c6c1cccc6)([N]#CC)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Reactions of Cyclometalated Oxazoline Half-Sandwich Complexes of Iridium and Ruthenium with Alkynes and CO
• Authors of publication: Davies, David L.; Al-Duaij, Omar; Fawcett, John; Singh, Kuldip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1413
• a: 25.528 ± 0.004 Å
• b: 12.89 ± 0.002 Å
• c: 15.351 ± 0.003 Å
• α: 90°
• β: 95.196 ± 0.003°
• γ: 90°
• Cell volume: 5030.6 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No